NCID-ZINC05808377

MMsINC code: MMs02498436

• Type: Neutral
• Formula: C₃₁H₃₄N₂O₁₂
• SMILES: O1C(C)C(O)C(NC(C#N)COC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C31H34N2O12/c1-13-26(36)17(33-14(10-32)12-42-2)7-21(44-13)45-19-9-31(41,20(35)11-34)8-16-23(19)30(40)25-24(28(16)38)27(37)15-5-4-6-18(43-3)22(15)29(25)39/h4-6,13-14,17,19,21,26,33-34,36,38,40-41H,7-9,11-12H2,1-3H3/t13-,14+,17+,19+,21-,26-,31+/m0/s1

Potential Energy
Epot(MMFF94)=219.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.615 g/mol
• logS: -4.42519
• SlogP: 0.266254
• Reactive groups: 1

Topological Properties

• Globularity: 0.117918
• Sterimol/B1: 2.63945
• Sterimol/B2: 5.87306
• Sterimol/B3: 6.63218
• Sterimol/B4: 9.19414
• Sterimol/L: 20.2283

Surface and Volume Properties

• Accessible surface: 891.625
• Positive charged surface: 639.263
• Negative charged surface: 252.362
• Volume: 546
• Hydrophobic surface: 529.596
• Hydrophilic surface: 362.029

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0