NCID-ZINC01692556

MMsINC code: MMs02324230

• Type: Ionized
• Formula: C₄H₁₄N₂O₄P+
• SMILES: P(OCC[NH3+])(OCC[NH3+])(=O)[O-]
• InChI: InChI=1/C4H13N2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-6H2,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=-105.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.14 g/mol
• logS: 1.07378
• SlogP: -4.0984
• Reactive groups: 0

Topological Properties

• Globularity: 0.106696
• Sterimol/B1: 2.39341
• Sterimol/B2: 3.36768
• Sterimol/B3: 3.3836
• Sterimol/B4: 3.51053
• Sterimol/L: 11.5704

Surface and Volume Properties

• Accessible surface: 359.745
• Positive charged surface: 302.485
• Negative charged surface: 57.2595
• Volume: 152.75
• Hydrophobic surface: 176.695
• Hydrophilic surface: 183.05

Pharmacophoric Properties

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