PUBCHEM-ZINC05921938

MMsINC code: MMs03444269

• Type: Neutral
• Formula: C₁₆H₂₂O₄
• SMILES: OC1(CCC(CC1)c1ccc(O)cc1)C(CC)C(O)=O
• InChI: InChI=1/C16H22O4/c1-2-14(15(18)19)16(20)9-7-12(8-10-16)11-3-5-13(17)6-4-11/h3-6,12,14,17,20H,2,7-10H2,1H3,(H,18,19)/t12-,14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=72.0924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.348 g/mol
• logS: -2.5941
• SlogP: 2.8917
• Reactive groups: 0

Topological Properties

• Globularity: 0.156958
• Sterimol/B1: 1.97433
• Sterimol/B2: 2.89116
• Sterimol/B3: 4.80558
• Sterimol/B4: 6.64914
• Sterimol/L: 13.1174

Surface and Volume Properties

• Accessible surface: 493.326
• Positive charged surface: 328.965
• Negative charged surface: 164.361
• Volume: 273.875
• Hydrophobic surface: 318.444
• Hydrophilic surface: 174.882

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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