PUBCHEM-ZINC03652351

MMsINC code: MMs03034451

• Type: Ionized
• Formula: C₄H₇O₄P-2
• SMILES: P(OCC1CC1)(=O)([O-])[O-]
• InChI: InChI=1/C4H9O4P/c5-9(6,7)8-3-4-1-2-4/h4H,1-3H2,(H2,5,6,7)/p-2

Potential Energy
Epot(MMFF94)=1.85594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.07 g/mol
• logS: 0.05267
• SlogP: -1.8285
• Reactive groups: 0

Topological Properties

• Globularity: 0.139789
• Sterimol/B1: 2.56125
• Sterimol/B2: 3.13659
• Sterimol/B3: 3.30365
• Sterimol/B4: 3.5847
• Sterimol/L: 10.0439

Surface and Volume Properties

• Accessible surface: 310.633
• Positive charged surface: 141.756
• Negative charged surface: 168.876
• Volume: 119.25
• Hydrophobic surface: 127.817
• Hydrophilic surface: 182.816

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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