PUBCHEM-ZINC05829930

MMsINC code: MMs03404857

• 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)=105.36 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: 0.131572
• Sterimol/B1: 3.10943
• Sterimol/B2: 3.11002
• Sterimol/B3: 5.35579
• Sterimol/B4: 5.50625
• Sterimol/L: 17.503

Surface and Volume Properties

• Accessible surface: 576.414
• Positive charged surface: 400.274
• Negative charged surface: 176.14
• Volume: 357.375
• Hydrophobic surface: 425.158
• Hydrophilic surface: 151.256

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