PUBCHEM-ZINC05763280

MMsINC code: MMs03376603

• Type: Neutral
• Formula: C₂₂H₃₂O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(C(O)=O)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=133.046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.495 g/mol
• logS: -6.70317
• SlogP: 4.8552
• Reactive groups: 1

Topological Properties

• Globularity: 0.109138
• Sterimol/B1: 1.969
• Sterimol/B2: 3.61455
• Sterimol/B3: 3.83856
• Sterimol/B4: 6.59022
• Sterimol/L: 16.9304

Surface and Volume Properties

• Accessible surface: 547.489
• Positive charged surface: 367.637
• Negative charged surface: 179.852
• Volume: 346.5
• Hydrophobic surface: 377.037
• Hydrophilic surface: 170.452

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0
• Oprea's lead like rule: 1