PUBCHEM-ZINC04095926

MMsINC code: MMs03089631

• Type: Ionized
• Formula: C₃H₄O₆P-
• SMILES: P(O)(O)(=O)CC(=O)C(=O)[O-]
• InChI: InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=-41.3345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.033 g/mol
• logS: 0.49134
• SlogP: -3.5871
• Reactive groups: 0

Topological Properties

• Globularity: 0.104775
• Sterimol/B1: 2.49486
• Sterimol/B2: 2.52698
• Sterimol/B3: 3.79408
• Sterimol/B4: 3.97188
• Sterimol/L: 10.0942

Surface and Volume Properties

• Accessible surface: 290.75
• Positive charged surface: 112.292
• Negative charged surface: 178.458
• Volume: 112
• Hydrophobic surface: 38.0733
• Hydrophilic surface: 252.6767

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