PUBCHEM-ZINC06762975

MMsINC code: MMs03856399

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(O)(C)C)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11-,22-12-/t18-,19+,23-,24-,25-,26-,28+/m0/s1

Potential Energy
Epot(MMFF94)=201.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.5656
• SlogP: 5.7267
• Reactive groups: 0

Topological Properties

• Globularity: 0.204268
• Sterimol/B1: 2.53394
• Sterimol/B2: 3.92174
• Sterimol/B3: 7.01479
• Sterimol/B4: 8.46056
• Sterimol/L: 17.3057

Surface and Volume Properties

• Accessible surface: 702.655
• Positive charged surface: 492.421
• Negative charged surface: 210.234
• Volume: 459
• Hydrophobic surface: 469.862
• Hydrophilic surface: 232.793

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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