PUBCHEM-ZINC06755762

MMsINC code: MMs03851861

• Type: Neutral
• Formula: C₂₅H₃₈O₃
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)CC)(C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H38O3/c1-6-22(27)25(5)14-11-21-19-8-7-17-15-18(28-16(2)26)9-12-23(17,3)20(19)10-13-24(21,25)4/h7,18-21H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=162.405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.576 g/mol
• logS: -6.18987
• SlogP: 5.8663
• Reactive groups: 1

Topological Properties

• Globularity: 0.0960045
• Sterimol/B1: 2.47141
• Sterimol/B2: 2.64745
• Sterimol/B3: 5.42073
• Sterimol/B4: 6.06469
• Sterimol/L: 18.9221

Surface and Volume Properties

• Accessible surface: 623.034
• Positive charged surface: 442.6
• Negative charged surface: 180.434
• Volume: 401.375
• Hydrophobic surface: 502.367
• Hydrophilic surface: 120.667

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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