PUBCHEM-ZINC06068111

MMsINC code: MMs03521062

• Type: Neutral
• Formula: C₆H₁₇NO₄P+
• SMILES: P(OCC[N+](C)(C)C)(OC)(O)=O
• InChI: InChI=1/C6H16NO4P/c1-7(2,3)5-6-11-12(8,9)10-4/h5-6H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=5.88732 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.179 g/mol
• logS: 0.71173
• SlogP: -0.6142
• Reactive groups: 0

Topological Properties

• Globularity: 0.141666
• Sterimol/B1: 2.14775
• Sterimol/B2: 3.44873
• Sterimol/B3: 3.98848
• Sterimol/B4: 4.74967
• Sterimol/L: 12.1162

Surface and Volume Properties

• Accessible surface: 397.491
• Positive charged surface: 338.138
• Negative charged surface: 59.3524
• Volume: 182.875
• Hydrophobic surface: 258.383
• Hydrophilic surface: 139.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1