PUBCHEM-ZINC05711886

MMsINC code: MMs03355531

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C=CC(=O)CC1(CC3)C)C
• InChI: InChI=1/C22H32O3/c1-14(23)25-19-6-5-17-16-8-10-20(2)13-15(24)7-12-22(20,4)18(16)9-11-21(17,19)3/h7,12,16-19H,5-6,8-11,13H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=119.938 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -5.78218
• SlogP: 4.696
• Reactive groups: 1

Topological Properties

• Globularity: 0.153789
• Sterimol/B1: 3.40331
• Sterimol/B2: 4.09645
• Sterimol/B3: 4.24042
• Sterimol/B4: 4.93491
• Sterimol/L: 15.8756

Surface and Volume Properties

• Accessible surface: 548.546
• Positive charged surface: 365.474
• Negative charged surface: 183.072
• Volume: 348.625
• Hydrophobic surface: 426.942
• Hydrophilic surface: 121.604

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