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FDA-ZINC03831493
MMsINC code: MMs01727391
Type:
Neutral
Formula:
C
3
5
H
4
2
N
2
O
1
1
SMILES:
O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC(OCC)=O)c(OC)c1)CN1C(C2)c2[
nH]c3cc(OC)ccc3c2CC1)C(OC)=O
InChI:
InChI=1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25+,28+,29+,32-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=194.689 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 666.724 g/mol
logS: -6.12159
SlogP: 4.79327
Reactive groups: 0
Topological Properties
Globularity: 0.0601648
Sterimol/B1: 4.32689
Sterimol/B2: 5.37571
Sterimol/B3: 6.53815
Sterimol/B4: 7.08888
Sterimol/L: 28.0974
Surface and Volume Properties
Accessible surface: 1014.32
Positive charged surface: 803.781
Negative charged surface: 204.967
Volume: 609.75
Hydrophobic surface: 848.366
Hydrophilic surface: 165.954
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs01727392
FDA-ZINC03831493