PUBCHEM-ZINC01532692

MMsINC code: MMs02813695

• Type: Ionized
• Formula: C₅H₁₃NO₄P-
• SMILES: P(OCC[N+](C)(C)C)(=O)([O-])[O-]
• InChI: InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=-9.91413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.136 g/mol
• logS: 0.91387
• SlogP: -2.5323
• Reactive groups: 0

Topological Properties

• Globularity: 0.274208
• Sterimol/B1: 1.969
• Sterimol/B2: 3.42233
• Sterimol/B3: 3.89136
• Sterimol/B4: 4.7242
• Sterimol/L: 10.4283

Surface and Volume Properties

• Accessible surface: 345.118
• Positive charged surface: 236.936
• Negative charged surface: 108.182
• Volume: 158.875
• Hydrophobic surface: 171.632
• Hydrophilic surface: 173.486

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