ENAMINE-ZINC03887805

MMsINC code: MMs01528962

• Type: Neutral
• Formula: C₉H₇FO₂
• SMILES: Fc1ccc(cc1)C(=O)CC=O
• InChI: InChI=1/C9H7FO2/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,6H,5H2

Potential Energy
Epot(MMFF94)=25.5373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.151 g/mol
• logS: -1.89924
• SlogP: 1.5974
• Reactive groups: 1

Topological Properties

• Globularity: 0.0237861
• Sterimol/B1: 2.46756
• Sterimol/B2: 2.51442
• Sterimol/B3: 2.5191
• Sterimol/B4: 5.16396
• Sterimol/L: 11.9029

Surface and Volume Properties

• Accessible surface: 339.486
• Positive charged surface: 171.767
• Negative charged surface: 167.72
• Volume: 149.875
• Hydrophobic surface: 244.545
• Hydrophilic surface: 94.941

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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