PUBCHEM-ZINC05133270

MMsINC code: MMs03208187

• Type: Ionized
• Formula: C₃H₆O₅P-
• SMILES: P1(OCC(O)CO1)(=O)[O-]
• InChI: InChI=1/C3H7O5P/c4-3-1-7-9(5,6)8-2-3/h3-4H,1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-9.47659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.05 g/mol
• logS: 0.46142
• SlogP: -2.2077
• Reactive groups: 0

Topological Properties

• Globularity: 0.278043
• Sterimol/B1: 2.3676
• Sterimol/B2: 3.01312
• Sterimol/B3: 3.45592
• Sterimol/B4: 4.89685
• Sterimol/L: 9.24505

Surface and Volume Properties

• Accessible surface: 272.437
• Positive charged surface: 146.359
• Negative charged surface: 126.078
• Volume: 108.5
• Hydrophobic surface: 108.883
• Hydrophilic surface: 163.554

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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