PUBCHEM-ZINC06458795

MMsINC code: MMs03745851

• Type: Neutral
• Formula: C₁₃H₁₂O₄
• SMILES: O(C(=O)/C(/O)=C\C(=O)\C=C/c1ccccc1)C
• InChI: InChI=1/C13H12O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-9,15H,1H3/b8-7-,12-9-

Potential Energy
Epot(MMFF94)=72.9065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.235 g/mol
• logS: -2.78368
• SlogP: 1.8838
• Reactive groups: 1

Topological Properties

• Globularity: 0.0354652
• Sterimol/B1: 2.646
• Sterimol/B2: 3.12979
• Sterimol/B3: 3.50734
• Sterimol/B4: 5.40695
• Sterimol/L: 14.7212

Surface and Volume Properties

• Accessible surface: 457.272
• Positive charged surface: 282.221
• Negative charged surface: 175.051
• Volume: 220.625
• Hydrophobic surface: 369.708
• Hydrophilic surface: 87.564

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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