PUBCHEM-ZINC04831451

MMsINC code: MMs03177189

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=147.276 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: 0.249336
• Sterimol/B1: 2.8149
• Sterimol/B2: 3.48635
• Sterimol/B3: 4.96081
• Sterimol/B4: 6.11236
• Sterimol/L: 14.2779

Surface and Volume Properties

• Accessible surface: 531.927
• Positive charged surface: 367.82
• Negative charged surface: 164.107
• Volume: 344
• Hydrophobic surface: 353.504
• Hydrophilic surface: 178.423

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