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NCID-ZINC04692054
MMsINC code: MMs02393688
Type:
Neutral
Formula:
C
3
5
H
4
4
N
2
O
7
SMILES:
O(C)C1C(C2C(CC1OC(=O)c1c(cc(OCCC)cc1C)C)CN1C(C2)c2[nH]c3cc(O
C)ccc3c2CC1)C(OC)=O
InChI:
InChI=1/C35H44N2O7/c1-7-12-43-23-13-19(2)30(20(3)14-23)35(39)44-29-15-21-18-37-11-10-25-24-9-8-22(40-4)16-27(24)36-32(25)28(37)17-26(21)31(33(29)41-5)34(38)42-6/h8-9,13-14,16,21,26,28-29,31,33,36H,7,10-12,15,17-18H2,1-6H3/t21-,26+,28-,29-,31+,33+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=657.529 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 604.744 g/mol
logS: -6.79784
SlogP: 5.64641
Reactive groups: 0
Topological Properties
Globularity: 0.138555
Sterimol/B1: 2.51943
Sterimol/B2: 2.89442
Sterimol/B3: 6.61721
Sterimol/B4: 14.5285
Sterimol/L: 20.0771
Surface and Volume Properties
Accessible surface: 867.72
Positive charged surface: 658.418
Negative charged surface: 203.85
Volume: 578.375
Hydrophobic surface: 776.139
Hydrophilic surface: 91.581
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
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
MMs02393689
NCID-ZINC04692054