NCID-ZINC05224016

MMsINC code: MMs02450381

• Type: Neutral
• Formula: C₃₁H₂₆N₂O₉
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C31H26N2O9/c1-19-17-33(31(38)32-26(19)34)27-25(42-30(37)22-15-9-4-10-16-22)24(41-29(36)21-13-7-3-8-14-21)23(40-27)18-39-28(35)20-11-5-2-6-12-20/h2-17,23-25,27H,18H2,1H3,(H,32,34,38)/t23-,24+,25-,27+/m0/s1

Potential Energy
Epot(MMFF94)=137.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.554 g/mol
• logS: -7.02443
• SlogP: 3.4751
• Reactive groups: 0

Topological Properties

• Globularity: 0.102969
• Sterimol/B1: 1.969
• Sterimol/B2: 3.67254
• Sterimol/B3: 7.17837
• Sterimol/B4: 11.9903
• Sterimol/L: 20.1692

Surface and Volume Properties

• Accessible surface: 862.982
• Positive charged surface: 453.821
• Negative charged surface: 409.161
• Volume: 511.75
• Hydrophobic surface: 654.16
• Hydrophilic surface: 208.822

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0