NCID-ZINC05640500

MMsINC code: MMs02481780

• Type: Neutral
• Formula: C₃₁H₃₂O₁₄
• SMILES: O1C(C)C(OC(=O)C)C(OC(=O)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C31H32O14/c1-12-30(44-14(3)34)18(43-13(2)33)8-21(42-12)45-19-10-31(40,20(35)11-32)9-16-23(19)29(39)25-24(27(16)37)26(36)15-6-5-7-17(41-4)22(15)28(25)38/h5-7,12,18-19,21,30,32,37,39-40H,8-11H2,1-4H3/t12-,18-,19+,21+,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=186.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.583 g/mol
• logS: -5.17184
• SlogP: 1.27197
• Reactive groups: 1

Topological Properties

• Globularity: 0.0870567
• Sterimol/B1: 4.88193
• Sterimol/B2: 5.34692
• Sterimol/B3: 6.07975
• Sterimol/B4: 9.23902
• Sterimol/L: 20.0303

Surface and Volume Properties

• Accessible surface: 885.074
• Positive charged surface: 598.105
• Negative charged surface: 286.969
• Volume: 536.375
• Hydrophobic surface: 578.849
• Hydrophilic surface: 306.225

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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