CHEMBRIDGE-ZINC01229896

MMsINC code: MMs00692044

• Type: Neutral
• Formula: C₃H₇O₄P
• 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)

Potential Energy
Epot(MMFF94)=-18.0073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.059 g/mol
• logS: 0.99252
• SlogP: -1.099
• Reactive groups: 0

Topological Properties

• Globularity: 0.155777
• Sterimol/B1: 2.73388
• Sterimol/B2: 2.91834
• Sterimol/B3: 3.69008
• Sterimol/B4: 4.08501
• Sterimol/L: 9.49377

Surface and Volume Properties

• Accessible surface: 294.747
• Positive charged surface: 166.068
• Negative charged surface: 128.679
• Volume: 108.5
• Hydrophobic surface: 98.8988
• Hydrophilic surface: 195.8482

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1