NCID-ZINC05520922

MMsINC code: MMs02470414

• Type: Neutral
• Formula: C₃₁H₃₅NO₁₂
• SMILES: O1C(C)C(O)C(NCC(OCC)=O)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H35NO12/c1-5-42-20(34)12-32-17-9-21(43-13(2)26(17)35)44-19-11-31(40,14(3)33)10-16-23(19)30(39)25-24(28(16)37)27(36)15-7-6-8-18(41-4)22(15)29(25)38/h6-8,13,17,19,21,26,32,35,37,39-40H,5,9-12H2,1-4H3/t13-,17-,19+,21-,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=214.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.616 g/mol
• logS: -4.85046
• SlogP: 1.31837
• Reactive groups: 1

Topological Properties

• Globularity: 0.112379
• Sterimol/B1: 4.00358
• Sterimol/B2: 5.10937
• Sterimol/B3: 5.3577
• Sterimol/B4: 10.8639
• Sterimol/L: 17.6908

Surface and Volume Properties

• Accessible surface: 878.669
• Positive charged surface: 622.365
• Negative charged surface: 256.304
• Volume: 539.75
• Hydrophobic surface: 565.048
• Hydrophilic surface: 313.621

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