NCID-ZINC05822936

MMsINC code: MMs02502811

• Type: Neutral
• Formula: C₃₁H₃₆O₁₃
• SMILES: O1C2C(OC(OC2)C(C)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
• InChI: InChI=1/C31H36O13/c1-12(2)30-39-10-21-28(44-30)25(33)26(34)31(42-21)43-27-15-8-18-17(40-11-41-18)7-14(15)22(23-16(27)9-38-29(23)35)13-5-19(36-3)24(32)20(6-13)37-4/h5-8,12,16,21-23,25-28,30-34H,9-11H2,1-4H3/t16-,21+,22+,23-,25+,26-,27-,28+,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=205.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.616 g/mol
• logS: -4.22387
• SlogP: 2.0702
• Reactive groups: 0

Topological Properties

• Globularity: 0.129154
• Sterimol/B1: 3.31262
• Sterimol/B2: 6.0081
• Sterimol/B3: 7.08542
• Sterimol/B4: 7.13342
• Sterimol/L: 20.6407

Surface and Volume Properties

• Accessible surface: 836.638
• Positive charged surface: 626.841
• Negative charged surface: 209.797
• Volume: 536.75
• Hydrophobic surface: 534.474
• Hydrophilic surface: 302.164

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0