PUBCHEM-ZINC04789305

MMsINC code: MMs03171575

• Type: Neutral
• Formula: C₂₄H₃₄O₃
• SMILES: O(C(=O)C)C1CC2CCC3C4CC(C)=C(C(=O)C)C4(CC=C3C2(CC1)C)C
• InChI: InChI=1/C24H34O3/c1-14-12-21-19-7-6-17-13-18(27-16(3)26)8-10-23(17,4)20(19)9-11-24(21,5)22(14)15(2)25/h9,17-19,21H,6-8,10-13H2,1-5H3/t17-,18-,19+,21-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=141.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.533 g/mol
• logS: -5.72074
• SlogP: 5.3963
• Reactive groups: 1

Topological Properties

• Globularity: 0.0683292
• Sterimol/B1: 2.90102
• Sterimol/B2: 3.29234
• Sterimol/B3: 4.42049
• Sterimol/B4: 6.4707
• Sterimol/L: 18.1889

Surface and Volume Properties

• Accessible surface: 613.093
• Positive charged surface: 416.62
• Negative charged surface: 196.473
• Volume: 378.25
• Hydrophobic surface: 500.631
• Hydrophilic surface: 112.462

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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