PUBCHEM-ZINC03870997

MMsINC code: MMs03080111

• Type: Ionized
• Formula: C₄H₁₃NO₃P+
• SMILES: P(O)(O)(=O)CCCC[NH3+]
• InChI: InChI=1/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-52.5644 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.126 g/mol
• logS: 1.00847
• SlogP: -1.884
• Reactive groups: 0

Topological Properties

• Globularity: 0.0906112
• Sterimol/B1: 2.62489
• Sterimol/B2: 2.68825
• Sterimol/B3: 3.52553
• Sterimol/B4: 3.80796
• Sterimol/L: 11.9691

Surface and Volume Properties

• Accessible surface: 348.606
• Positive charged surface: 256.694
• Negative charged surface: 91.9115
• Volume: 140.125
• Hydrophobic surface: 127.607
• Hydrophilic surface: 220.999

Pharmacophoric Properties

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