NCID-ZINC05496932

MMsINC code: MMs02468197

• Type: Neutral
• Formula: C₃₁H₃₅NO₁₂
• SMILES: O1C(C)C(O)C(N2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C31H35NO12/c1-14-26(35)17(32-6-8-42-9-7-32)10-21(43-14)44-19-12-31(40,20(34)13-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,33,35,37,39-40H,6-13H2,1-2H3/t14-,17+,19-,21-,26-,31-/m0/s1

Potential Energy
Epot(MMFF94)=223.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.616 g/mol
• logS: -4.32761
• SlogP: 0.47027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0725797
• Sterimol/B1: 3.13858
• Sterimol/B2: 5.43936
• Sterimol/B3: 6.21903
• Sterimol/B4: 8.94336
• Sterimol/L: 19.226

Surface and Volume Properties

• Accessible surface: 837.434
• Positive charged surface: 623.48
• Negative charged surface: 213.954
• Volume: 537.125
• Hydrophobic surface: 546.227
• Hydrophilic surface: 291.207

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• 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