PUBCHEM-ZINC05974501

MMsINC code: MMs03470187

• Type: Neutral
• Formula: C₁₂H₁₂O₄
• SMILES: OC(=O)/C(/O)=C/C(=O)CCc1ccccc1
• InChI: InChI=1/C12H12O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-5,8,14H,6-7H2,(H,15,16)/b11-8-

Potential Energy
Epot(MMFF94)=40.6908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.224 g/mol
• logS: -1.80892
• SlogP: 1.71477
• Reactive groups: 1

Topological Properties

• Globularity: 0.0675522
• Sterimol/B1: 3.17082
• Sterimol/B2: 3.61635
• Sterimol/B3: 3.63289
• Sterimol/B4: 3.98908
• Sterimol/L: 15.6827

Surface and Volume Properties

• Accessible surface: 446.087
• Positive charged surface: 259.114
• Negative charged surface: 186.972
• Volume: 207.75
• Hydrophobic surface: 283.207
• Hydrophilic surface: 162.88

Pharmacophoric Properties

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