PUBCHEM-ZINC04831448

MMsINC code: MMs03177186

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(O)CO
• InChI: InChI=1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=187.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -4.05899
• SlogP: 2.6026
• Reactive groups: 1

Topological Properties

• Globularity: 0.132401
• Sterimol/B1: 2.70828
• Sterimol/B2: 3.49502
• Sterimol/B3: 4.95949
• Sterimol/B4: 5.35408
• Sterimol/L: 16.1243

Surface and Volume Properties

• Accessible surface: 534.502
• Positive charged surface: 379.268
• Negative charged surface: 155.234
• Volume: 340.25
• Hydrophobic surface: 359.029
• Hydrophilic surface: 175.473

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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