PUBCHEM-ZINC03646597

MMsINC code: MMs03033052

• Type: Ionized
• Formula: C₄H₅FO₆P-
• SMILES: P(O\C(=C/CF)\C(=O)[O-])(O)(O)=O
• InChI: InChI=1/C4H6FO6P/c5-2-1-3(4(6)7)11-12(8,9)10/h1H,2H2,(H,6,7)(H2,8,9,10)/p-1/b3-1-

Potential Energy
Epot(MMFF94)=-83.1502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.05 g/mol
• logS: -0.20515
• SlogP: -2.3712
• Reactive groups: 1

Topological Properties

• Globularity: 0.0806917
• Sterimol/B1: 2.47832
• Sterimol/B2: 2.76584
• Sterimol/B3: 3.63576
• Sterimol/B4: 5.68231
• Sterimol/L: 9.66666

Surface and Volume Properties

• Accessible surface: 333.196
• Positive charged surface: 135.364
• Negative charged surface: 197.832
• Volume: 133.75
• Hydrophobic surface: 60.0974
• Hydrophilic surface: 273.0986

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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