ASINEX-ZINC01479749

MMsINC code: MMs00255099

• Type: Neutral
• Formula: C₈H₇FO₃
• SMILES: Fc1cc(OCC(O)=O)ccc1
• InChI: InChI=1/C8H7FO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Potential Energy
Epot(MMFF94)=29.9898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.139 g/mol
• logS: -1.72608
• SlogP: 1.2891
• Reactive groups: 0

Topological Properties

• Globularity: 0.0114406
• Sterimol/B1: 2.37315
• Sterimol/B2: 2.37695
• Sterimol/B3: 2.89883
• Sterimol/B4: 5.11438
• Sterimol/L: 12.1047

Surface and Volume Properties

• Accessible surface: 348.756
• Positive charged surface: 179.882
• Negative charged surface: 168.874
• Volume: 148
• Hydrophobic surface: 237.448
• Hydrophilic surface: 111.308

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