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FDA-ZINC03831414
MMsINC code: MMs01727302
Type:
Ionized
Formula:
C
3
5
H
4
3
N
2
O
9
+
SMILES:
O(C)C1C(C2C(CC1OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)C[NH+]1C(C2)c
2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
InChI:
InChI=1/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24-,26+,29+,31-,34+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=143.839 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 635.734 g/mol
logS: -5.90321
SlogP: 3.24907
Reactive groups: 0
Topological Properties
Globularity: 0.0942841
Sterimol/B1: 3.11048
Sterimol/B2: 5.55225
Sterimol/B3: 5.65386
Sterimol/B4: 10.5924
Sterimol/L: 25.0604
Surface and Volume Properties
Accessible surface: 992.371
Positive charged surface: 807.084
Negative charged surface: 179.752
Volume: 608.5
Hydrophobic surface: 886.037
Hydrophilic surface: 106.334
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 1
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:
Parent related molecule:
MMs01727301
FDA-ZINC03831414