PUBCHEM-ZINC04217371

MMsINC code: MMs03102415

• Type: Neutral
• Formula: C₂₃H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C1C3C1)C)CCC(O)=O
• InChI: InChI=1/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,20-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=147.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.505 g/mol
• logS: -4.95678
• SlogP: 3.9701
• Reactive groups: 1

Topological Properties

• Globularity: 0.153787
• Sterimol/B1: 3.07744
• Sterimol/B2: 4.67192
• Sterimol/B3: 4.9457
• Sterimol/B4: 5.36431
• Sterimol/L: 16.4959

Surface and Volume Properties

• Accessible surface: 573.031
• Positive charged surface: 378.273
• Negative charged surface: 194.758
• Volume: 362.5
• Hydrophobic surface: 357.987
• Hydrophilic surface: 215.044

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1