PUBCHEM-ZINC01532692

MMsINC code: MMs02813694

• Type: Neutral
• Formula: C₅H₁₅NO₄P+
• 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)=-26.3617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.152 g/mol
• logS: 1.05691
• SlogP: -1.2683
• Reactive groups: 0

Topological Properties

• Globularity: 0.217117
• Sterimol/B1: 1.969
• Sterimol/B2: 3.65558
• Sterimol/B3: 3.7759
• Sterimol/B4: 4.61309
• Sterimol/L: 10.7867

Surface and Volume Properties

• Accessible surface: 362.994
• Positive charged surface: 281.574
• Negative charged surface: 81.4206
• Volume: 161.625
• Hydrophobic surface: 167.814
• Hydrophilic surface: 195.18

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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