PUBCHEM-ZINC05459491

MMsINC code: MMs03276096

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C
• InChI: InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h9,11,14,16-19H,4-8,10,12-13H2,1-3H3/t14-,16+,17-,18+,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=135.632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -5.46873
• SlogP: 4.696
• Reactive groups: 1

Topological Properties

• Globularity: 0.0867341
• Sterimol/B1: 3.09908
• Sterimol/B2: 3.75049
• Sterimol/B3: 4.20573
• Sterimol/B4: 5.49134
• Sterimol/L: 17.6966

Surface and Volume Properties

• Accessible surface: 575.777
• Positive charged surface: 401.786
• Negative charged surface: 173.99
• Volume: 351.25
• Hydrophobic surface: 449.455
• Hydrophilic surface: 126.322

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: 0
• Oprea's lead like rule: 1