NCID-ZINC05104665

MMsINC code: MMs02441004

• Type: Neutral
• Formula: C₃₀H₃₃NO₁₂
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC(=O)CC
• InChI: InChI=1/C30H33NO12/c1-4-19(33)41-11-18(32)30(39)9-14-22(17(10-30)43-20-8-15(31)25(34)12(2)42-20)29(38)24-23(27(14)36)26(35)13-6-5-7-16(40-3)21(13)28(24)37/h5-7,12,15,17,20,25,34,36,38-39H,4,8-11,31H2,1-3H3/t12-,15-,17-,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=174.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.589 g/mol
• logS: -4.64944
• SlogP: 1.05767
• Reactive groups: 1

Topological Properties

• Globularity: 0.18457
• Sterimol/B1: 2.15079
• Sterimol/B2: 2.34882
• Sterimol/B3: 8.15221
• Sterimol/B4: 12.8738
• Sterimol/L: 18.2313

Surface and Volume Properties

• Accessible surface: 849.766
• Positive charged surface: 592.999
• Negative charged surface: 256.767
• Volume: 520.625
• Hydrophobic surface: 512.037
• Hydrophilic surface: 337.729

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