BACHEM-ZINC04899902

MMsINC code: MMs00485474

• Type: Ionized
• Formula: C₅H₇FNO₂-
• SMILES: FC1CC(NC1)C(=O)[O-]
• InChI: InChI=1/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/p-1/t3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=42.1497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.114 g/mol
• logS: -0.28807
• SlogP: -1.1438
• Reactive groups: 0

Topological Properties

• Globularity: 0.186194
• Sterimol/B1: 2.29025
• Sterimol/B2: 2.48072
• Sterimol/B3: 2.89541
• Sterimol/B4: 4.49031
• Sterimol/L: 8.32303

Surface and Volume Properties

• Accessible surface: 280.53
• Positive charged surface: 168.636
• Negative charged surface: 111.894
• Volume: 112.375
• Hydrophobic surface: 128.427
• Hydrophilic surface: 152.103

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1