NCID-ZINC01872251

MMsINC code: MMs02376732

• Type: Ionized
• Formula: C₄H₅FNO₄-
• SMILES: FC(C([NH3+])C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H6FNO4/c5-1(3(7)8)2(6)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1

Potential Energy
Epot(MMFF94)=-1.59575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.085 g/mol
• logS: -0.09378
• SlogP: -4.1453
• Reactive groups: 1

Topological Properties

• Globularity: 0.218284
• Sterimol/B1: 2.57148
• Sterimol/B2: 3.40859
• Sterimol/B3: 3.55725
• Sterimol/B4: 3.62988
• Sterimol/L: 9.12473

Surface and Volume Properties

• Accessible surface: 277.926
• Positive charged surface: 125.146
• Negative charged surface: 152.779
• Volume: 108
• Hydrophobic surface: 37.1604
• Hydrophilic surface: 240.7656

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• Basic groups: 1
• 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