PUBCHEM-ZINC03115756

MMsINC code: MMs02995842

• Type: Ionized
• Formula: C₆H₁₃NO₃P-
• SMILES: P(=O)([O-])(CN1CCOCC1)C
• InChI: InChI=1/C6H14NO3P/c1-11(8,9)6-7-2-4-10-5-3-7/h2-6H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=53.7989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.148 g/mol
• logS: 1.02197
• SlogP: -1.5259
• Reactive groups: 0

Topological Properties

• Globularity: 0.104309
• Sterimol/B1: 2.98507
• Sterimol/B2: 3.48636
• Sterimol/B3: 3.62484
• Sterimol/B4: 3.97911
• Sterimol/L: 11.0138

Surface and Volume Properties

• Accessible surface: 359.172
• Positive charged surface: 257.655
• Negative charged surface: 101.517
• Volume: 161.75
• Hydrophobic surface: 255.236
• Hydrophilic surface: 103.936

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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