PUBCHEM-ZINC05974621

MMsINC code: MMs03470332

• Type: Neutral
• Formula: C₁₇H₁₄O₄
• SMILES: OC(=O)/C(/O)=C/C(=O)c1ccccc1Cc1ccccc1
• InChI: InChI=1/C17H14O4/c18-15(11-16(19)17(20)21)14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,11,19H,10H2,(H,20,21)/b16-11-

Potential Energy
Epot(MMFF94)=86.1228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.295 g/mol
• logS: -3.98191
• SlogP: 2.98657
• Reactive groups: 1

Topological Properties

• Globularity: 0.0541883
• Sterimol/B1: 3.15646
• Sterimol/B2: 3.6096
• Sterimol/B3: 3.65288
• Sterimol/B4: 6.71962
• Sterimol/L: 16.5902

Surface and Volume Properties

• Accessible surface: 511.909
• Positive charged surface: 287.978
• Negative charged surface: 223.931
• Volume: 269
• Hydrophobic surface: 356.588
• Hydrophilic surface: 155.321

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