OAKWOOD-ZINC02040272

MMsINC code: MMs02543301

• Type: Ionized
• Formula: C₃H₅FNO₂-
• SMILES: FC(CN)C(=O)[O-]
• InChI: InChI=1/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=22.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.076 g/mol
• logS: 0.13812
• SlogP: -1.547
• Reactive groups: 0

Topological Properties

• Globularity: 0.123127
• Sterimol/B1: 2.4315
• Sterimol/B2: 2.51999
• Sterimol/B3: 2.77083
• Sterimol/B4: 3.33449
• Sterimol/L: 8.70308

Surface and Volume Properties

• Accessible surface: 249.379
• Positive charged surface: 134.525
• Negative charged surface: 114.854
• Volume: 85.75
• Hydrophobic surface: 63.1722
• Hydrophilic surface: 186.2068

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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