PUBCHEM-ZINC04532123

MMsINC code: MMs03130149

• Type: Neutral
• Formula: C₂₃H₃₂O₃
• SMILES: O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)C=C1)C
• InChI: InChI=1/C23H32O3/c1-14(24)26-20-9-7-16-15-6-8-18-21(2,3)19(25)11-13-22(18,4)17(15)10-12-23(16,20)5/h8,11,13,15-17,20H,6-7,9-10,12H2,1-5H3/t15-,16+,17-,20-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=145.664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.506 g/mol
• logS: -5.27451
• SlogP: 4.8621
• Reactive groups: 1

Topological Properties

• Globularity: 0.138469
• Sterimol/B1: 2.64798
• Sterimol/B2: 3.15428
• Sterimol/B3: 5.75695
• Sterimol/B4: 5.84829
• Sterimol/L: 16.1782

Surface and Volume Properties

• Accessible surface: 577.727
• Positive charged surface: 380.73
• Negative charged surface: 196.997
• Volume: 363.75
• Hydrophobic surface: 438.192
• Hydrophilic surface: 139.535

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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