PUBCHEM-ZINC05458135

MMsINC code: MMs03275657

• Type: Ionized
• Formula: C₆H₉FNO₃-
• SMILES: FC(C(C)C)(C(=O)N)C(=O)[O-]
• InChI: InChI=1/C6H10FNO3/c1-3(2)6(7,4(8)9)5(10)11/h3H,1-2H3,(H2,8,9)(H,10,11)/p-1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=27.2436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.14 g/mol
• logS: -1.17983
• SlogP: -0.9942
• Reactive groups: 0

Topological Properties

• Globularity: 0.340745
• Sterimol/B1: 2.23472
• Sterimol/B2: 2.93938
• Sterimol/B3: 4.45007
• Sterimol/B4: 5.76973
• Sterimol/L: 9.2066

Surface and Volume Properties

• Accessible surface: 311.325
• Positive charged surface: 164.695
• Negative charged surface: 146.63
• Volume: 137.125
• Hydrophobic surface: 102.93
• Hydrophilic surface: 208.395

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