PUBCHEM-ZINC06036757

MMsINC code: MMs03506655

• Type: Neutral
• Formula: C₂₇H₄₀O₄
• SMILES: O1C(=O)C(O)(CC1CC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CCC\1=C)C
• InChI: InChI=1/C27H40O4/c1-17-7-10-21(28)15-20(17)9-8-19-6-5-13-26(3)23(11-12-24(19)26)18(2)14-22-16-27(4,30)25(29)31-22/h8-9,18,21-24,28,30H,1,5-7,10-16H2,2-4H3/b19-8-,20-9+/t18-,21+,22-,23-,24+,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=186.704 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.613 g/mol
• logS: -7.70029
• SlogP: 5.2493
• Reactive groups: 0

Topological Properties

• Globularity: 0.119665
• Sterimol/B1: 3.9364
• Sterimol/B2: 4.39296
• Sterimol/B3: 5.29212
• Sterimol/B4: 8.08503
• Sterimol/L: 17.0284

Surface and Volume Properties

• Accessible surface: 726.182
• Positive charged surface: 498.317
• Negative charged surface: 227.865
• Volume: 440.375
• Hydrophobic surface: 500.377
• Hydrophilic surface: 225.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1