NCID-ZINC01692556

MMsINC code: MMs02324229

• Type: Neutral
• Formula: C₄H₁₃N₂O₄P
• SMILES: P(OCCN)(OCCN)(O)=O
• InChI: InChI=1/C4H13N2O4P/c5-1-3-9-11(7,8)10-4-2-6/h1-6H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-28.0949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.132 g/mol
• logS: 1.09652
• SlogP: -2.0328
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952293
• Sterimol/B1: 2.56117
• Sterimol/B2: 3.20219
• Sterimol/B3: 4.11145
• Sterimol/B4: 4.37832
• Sterimol/L: 12.1724

Surface and Volume Properties

• Accessible surface: 395.989
• Positive charged surface: 308.349
• Negative charged surface: 87.6396
• Volume: 158.25
• Hydrophobic surface: 173.565
• Hydrophilic surface: 222.424

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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