PUBCHEM-ZINC05410049

MMsINC code: MMs03260226

• Type: Ionized
• Formula: C₃H₃O₆P-2
• SMILES: P(OCC(=O)C=O)(=O)([O-])[O-]
• InChI: InChI=1/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-12.1637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.025 g/mol
• logS: 0.31748
• SlogP: -3.4705
• Reactive groups: 1

Topological Properties

• Globularity: 0.232914
• Sterimol/B1: 2.52985
• Sterimol/B2: 2.77718
• Sterimol/B3: 3.45514
• Sterimol/B4: 4.41597
• Sterimol/L: 9.48421

Surface and Volume Properties

• Accessible surface: 282.709
• Positive charged surface: 94.5613
• Negative charged surface: 188.148
• Volume: 108.625
• Hydrophobic surface: 55.4764
• Hydrophilic surface: 227.2326

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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