NCID-ZINC05371134

MMsINC code: MMs02455908

• Type: Neutral
• Formula: C₂₇H₂₈O₁₂
• SMILES: O1CC(O)C(O)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc3)c2O)C(OC)=O
• InChI: InChI=1/C27H28O12/c1-3-27(36)8-14(39-15-7-12(29)13(30)9-38-15)17-18(21(27)26(35)37-2)25(34)19-20(24(17)33)23(32)16-10(22(19)31)5-4-6-11(16)28/h4-6,12-15,21,28-30,33-34,36H,3,7-9H2,1-2H3/t12-,13+,14-,15+,21+,27+/m0/s1

Potential Energy
Epot(MMFF94)=169.619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.509 g/mol
• logS: -3.87906
• SlogP: 1.0016
• Reactive groups: 0

Topological Properties

• Globularity: 0.0819798
• Sterimol/B1: 3.47771
• Sterimol/B2: 4.54622
• Sterimol/B3: 4.79428
• Sterimol/B4: 9.90705
• Sterimol/L: 17.3639

Surface and Volume Properties

• Accessible surface: 749.118
• Positive charged surface: 531.634
• Negative charged surface: 217.484
• Volume: 464.25
• Hydrophobic surface: 462.996
• Hydrophilic surface: 286.122

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• 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