OAKWOOD-ZINC00153996

MMsINC code: MMs02542706

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

Potential Energy
Epot(MMFF94)=33.0076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.151 g/mol
• logS: -1.65455
• SlogP: 1.3071
• Reactive groups: 1

Topological Properties

• Globularity: 0.181484
• Sterimol/B1: 2.49071
• Sterimol/B2: 3.76948
• Sterimol/B3: 3.77275
• Sterimol/B4: 5.07148
• Sterimol/L: 10.002

Surface and Volume Properties

• Accessible surface: 335.123
• Positive charged surface: 161.596
• Negative charged surface: 173.527
• Volume: 150.5
• Hydrophobic surface: 222.396
• Hydrophilic surface: 112.727

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