PUBCHEM-ZINC06625841

MMsINC code: MMs03828007

• Type: Ionized
• Formula: C₅H₁₃NO₃P+
• SMILES: P1(OCC[NH+](CCO1)C)O
• InChI: InChI=1/C5H12NO3P/c1-6-2-4-8-10(7)9-5-3-6/h7H,2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=19.6963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.137 g/mol
• logS: 0.30742
• SlogP: -1.2329
• Reactive groups: 1

Topological Properties

• Globularity: 0.174438
• Sterimol/B1: 3.0041
• Sterimol/B2: 3.52504
• Sterimol/B3: 4.07654
• Sterimol/B4: 4.3078
• Sterimol/L: 9.87848

Surface and Volume Properties

• Accessible surface: 326.898
• Positive charged surface: 293.269
• Negative charged surface: 33.629
• Volume: 150
• Hydrophobic surface: 193.203
• Hydrophilic surface: 133.695

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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