PUBCHEM-ZINC05459524

MMsINC code: MMs03276111

• Type: Neutral
• Formula: C₂₃H₃₄O₃
• SMILES: O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C
• InChI: InChI=1/C23H34O3/c1-5-20(25)26-19-7-6-17-21-14(2)12-15-13-16(24)8-10-22(15,3)18(21)9-11-23(17,19)4/h13-14,17-19,21H,5-12H2,1-4H3/t14-,17-,18-,19+,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=103.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.522 g/mol
• logS: -5.79913
• SlogP: 5.0861
• Reactive groups: 1

Topological Properties

• Globularity: 0.136567
• Sterimol/B1: 2.51939
• Sterimol/B2: 3.06068
• Sterimol/B3: 5.49369
• Sterimol/B4: 7.37053
• Sterimol/L: 17.2035

Surface and Volume Properties

• Accessible surface: 592.407
• Positive charged surface: 403.98
• Negative charged surface: 188.427
• Volume: 371.125
• Hydrophobic surface: 451.112
• Hydrophilic surface: 141.295

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: 1
• Oprea's lead like rule: 1