PUBCHEM-ZINC04654855

MMsINC code: MMs03147407

• Type: Ionized
• Formula: C₄H₁₁NO₄P-
• SMILES: P(OCC[NH+](C)C)(=O)([O-])[O-]
• InChI: InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-62.5925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.109 g/mol
• logS: 0.80788
• SlogP: -4.094
• Reactive groups: 0

Topological Properties

• Globularity: 0.390433
• Sterimol/B1: 1.99645
• Sterimol/B2: 3.1098
• Sterimol/B3: 4.19553
• Sterimol/B4: 4.81262
• Sterimol/L: 9.42423

Surface and Volume Properties

• Accessible surface: 318.689
• Positive charged surface: 218.555
• Negative charged surface: 100.134
• Volume: 141.5
• Hydrophobic surface: 163.077
• Hydrophilic surface: 155.612

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 1
• 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