NCID-ZINC05706397

MMsINC code: MMs02487060

• Type: Neutral
• Formula: C₃₂H₃₆N₂O₁₁
• SMILES: O1C(C)C(O)C(N2CCOCC2C#N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C32H36N2O11/c1-14-27(36)19(34-7-8-43-13-16(34)12-33)9-22(44-14)45-21-11-32(41,15(2)35)10-18-24(21)31(40)26-25(29(18)38)28(37)17-5-4-6-20(42-3)23(17)30(26)39/h4-6,14-16,19,21-22,27,35-36,38,40-41H,7-11,13H2,1-3H3/t14-,15+,16+,19-,21+,22+,27+,32+/m1/s1

Potential Energy
Epot(MMFF94)=238.282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 624.643 g/mol
• logS: -4.70084
• SlogP: 1.18185
• Reactive groups: 0

Topological Properties

• Globularity: 0.101157
• Sterimol/B1: 2.20577
• Sterimol/B2: 6.86665
• Sterimol/B3: 7.83207
• Sterimol/B4: 8.43229
• Sterimol/L: 19.5225

Surface and Volume Properties

• Accessible surface: 857.925
• Positive charged surface: 618.138
• Negative charged surface: 239.787
• Volume: 551.875
• Hydrophobic surface: 549.188
• Hydrophilic surface: 308.737

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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