PUBCHEM-ZINC05575803

MMsINC code: MMs03311687

• Type: Ionized
• Formula: C₂H₅O₄P-2
• SMILES: P(OCC)(=O)([O-])[O-]
• InChI: InChI=1/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)/p-2

Potential Energy
Epot(MMFF94)=-8.54192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.032 g/mol
• logS: 0.35417
• SlogP: -2.2186
• Reactive groups: 0

Topological Properties

• Globularity: 0.156189
• Sterimol/B1: 2.75585
• Sterimol/B2: 2.99912
• Sterimol/B3: 3.09037
• Sterimol/B4: 3.09117
• Sterimol/L: 8.79011

Surface and Volume Properties

• Accessible surface: 266.893
• Positive charged surface: 116.284
• Negative charged surface: 150.609
• Volume: 90.125
• Hydrophobic surface: 103.611
• Hydrophilic surface: 163.282

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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