PUBCHEM-ZINC01841204

MMsINC code: MMs02821655

• Type: Ionized
• Formula: C₅H₁₁O₄P-2
• SMILES: P(OCCC(C)C)(=O)([O-])[O-]
• InChI: InChI=1/C5H13O4P/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)/p-2

Potential Energy
Epot(MMFF94)=-3.68807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.113 g/mol
• logS: -0.87804
• SlogP: -1.1924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0981753
• Sterimol/B1: 2.15089
• Sterimol/B2: 2.72874
• Sterimol/B3: 3.40893
• Sterimol/B4: 4.81035
• Sterimol/L: 11.5083

Surface and Volume Properties

• Accessible surface: 347.65
• Positive charged surface: 181.029
• Negative charged surface: 166.621
• Volume: 144.125
• Hydrophobic surface: 172.5
• Hydrophilic surface: 175.15

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