PUBCHEM-ZINC05924299

MMsINC code: MMs03445568

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=65.3738 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: 0.0876017
• Sterimol/B1: 2.4234
• Sterimol/B2: 3.58043
• Sterimol/B3: 3.87442
• Sterimol/B4: 5.26127
• Sterimol/L: 15.7304

Surface and Volume Properties

• Accessible surface: 500.405
• Positive charged surface: 338.456
• Negative charged surface: 161.949
• Volume: 272.5
• Hydrophobic surface: 335.513
• Hydrophilic surface: 164.892

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