OAKWOOD-ZINC02040271

MMsINC code: MMs02543298

• Type: Neutral
• Formula: C₃H₆FNO₂
• SMILES: FC(CN)C(O)=O
• InChI: InChI=1/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=15.2424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.084 g/mol
• logS: 0.39857
• SlogP: -0.2123
• Reactive groups: 0

Topological Properties

• Globularity: 0.120397
• Sterimol/B1: 2.22467
• Sterimol/B2: 2.35784
• Sterimol/B3: 2.87292
• Sterimol/B4: 3.44126
• Sterimol/L: 8.98842

Surface and Volume Properties

• Accessible surface: 257.97
• Positive charged surface: 163.22
• Negative charged surface: 94.7496
• Volume: 87.5
• Hydrophobic surface: 61.2371
• Hydrophilic surface: 196.7329

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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