PUBCHEM-ZINC05131963

MMsINC code: MMs03206897

• Type: Ionized
• Formula: C₄H₇FNO₃-
• SMILES: FCC(O)C(N)C(=O)[O-]
• InChI: InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/p-1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=34.9114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.102 g/mol
• logS: 0.34066
• SlogP: -2.606
• Reactive groups: 1

Topological Properties

• Globularity: 0.346142
• Sterimol/B1: 2.95592
• Sterimol/B2: 3.04363
• Sterimol/B3: 3.31934
• Sterimol/B4: 3.69959
• Sterimol/L: 8.75702

Surface and Volume Properties

• Accessible surface: 274.611
• Positive charged surface: 141.487
• Negative charged surface: 133.124
• Volume: 108.125
• Hydrophobic surface: 80.5161
• Hydrophilic surface: 194.0949

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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