CHEMBRIDGE-ZINC01229896

MMsINC code: MMs00692045

• Type: Ionized
• Formula: C₃H₅O₄P-2
• SMILES: P(=O)([O-])(CC(=O)[O-])C
• InChI: InChI=1/C3H7O4P/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)(H,6,7)/p-2

Potential Energy
Epot(MMFF94)=8.95432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.043 g/mol
• logS: 0.66055
• SlogP: -3.0657
• Reactive groups: 0

Topological Properties

• Globularity: 0.218843
• Sterimol/B1: 2.34565
• Sterimol/B2: 3.12862
• Sterimol/B3: 3.13701
• Sterimol/B4: 3.61159
• Sterimol/L: 8.9157

Surface and Volume Properties

• Accessible surface: 279.982
• Positive charged surface: 110.026
• Negative charged surface: 169.956
• Volume: 102.5
• Hydrophobic surface: 86.3553
• Hydrophilic surface: 193.6267

Pharmacophoric Properties

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