CHEMBRIDGE-ZINC03844026

MMsINC code: MMs00754827

• Type: Neutral
• Formula: C₂₂H₃₂O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15-,16+,17-,18-,19-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=119.795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.494 g/mol
• logS: -5.44346
• SlogP: 4.5817
• Reactive groups: 0

Topological Properties

• Globularity: 0.119019
• Sterimol/B1: 3.56617
• Sterimol/B2: 3.86667
• Sterimol/B3: 4.15035
• Sterimol/B4: 5.66611
• Sterimol/L: 15.9432

Surface and Volume Properties

• Accessible surface: 573.921
• Positive charged surface: 398.579
• Negative charged surface: 175.343
• Volume: 357.625
• Hydrophobic surface: 421.889
• Hydrophilic surface: 152.032

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