NCID-ZINC05641229

MMsINC code: MMs02482188

• Type: Neutral
• Formula: C₃₂H₃₉NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C1(OCC(CO1)(C)C)C
• InChI: InChI=1/C32H39NO11/c1-14-25(34)17(33)9-20(43-14)44-19-11-32(39,31(4)41-12-30(2,3)13-42-31)10-16-22(19)29(38)24-23(27(16)36)26(35)15-7-6-8-18(40-5)21(15)28(24)37/h6-8,14,17,19-20,25,34,36,38-39H,9-13,33H2,1-5H3/t14-,17+,19+,20-,25+,32-/m0/s1

Potential Energy
Epot(MMFF94)=202.291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.66 g/mol
• logS: -5.12339
• SlogP: 2.32457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606571
• Sterimol/B1: 2.26992
• Sterimol/B2: 3.99168
• Sterimol/B3: 5.77077
• Sterimol/B4: 12.0079
• Sterimol/L: 19.7867

Surface and Volume Properties

• Accessible surface: 866.739
• Positive charged surface: 634.071
• Negative charged surface: 232.668
• Volume: 549.625
• Hydrophobic surface: 552.185
• Hydrophilic surface: 314.554

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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