NCID-ZINC05766980

MMsINC code: MMs02497080

• Type: Neutral
• Formula: C₃₁H₃₈N₂O₁₂
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CN(CCO)CCO
• InChI: InChI=1/C31H38N2O12/c1-14-26(37)17(32)10-21(44-14)45-19-12-31(42,20(36)13-33(6-8-34)7-9-35)11-16-23(19)30(41)25-24(28(16)39)27(38)15-4-3-5-18(43-2)22(15)29(25)40/h3-5,14,17,19,21,26,34-35,37,39,41-42H,6-13,32H2,1-2H3/t14-,17-,19-,21+,26-,31+/m1/s1

Potential Energy
Epot(MMFF94)=221.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.647 g/mol
• logS: -3.52495
• SlogP: -0.60893
• Reactive groups: 1

Topological Properties

• Globularity: 0.0627231
• Sterimol/B1: 2.1691
• Sterimol/B2: 3.93912
• Sterimol/B3: 6.69453
• Sterimol/B4: 12.3714
• Sterimol/L: 20.4295

Surface and Volume Properties

• Accessible surface: 919.741
• Positive charged surface: 696.71
• Negative charged surface: 223.031
• Volume: 558
• Hydrophobic surface: 559.81
• Hydrophilic surface: 359.931

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0