PUBCHEM-ZINC05524966

MMsINC code: MMs03297253

• Type: Ionized
• Formula: C₉H₂₀N₂O₄P-
• SMILES: P(=O)([O-])(CC[NH2+]CCCC(=O)[O-])CN(C)C
• InChI: InChI=1/C9H21N2O4P/c1-11(2)8-16(14,15)7-6-10-5-3-4-9(12)13/h10H,3-8H2,1-2H3,(H,12,13)(H,14,15)/p-1

Potential Energy
Epot(MMFF94)=8.70857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.243 g/mol
• logS: 1.23092
• SlogP: -3.8328
• Reactive groups: 0

Topological Properties

• Globularity: 0.029033
• Sterimol/B1: 2.34503
• Sterimol/B2: 2.57407
• Sterimol/B3: 3.86019
• Sterimol/B4: 4.66557
• Sterimol/L: 17.9039

Surface and Volume Properties

• Accessible surface: 504.487
• Positive charged surface: 366.032
• Negative charged surface: 138.456
• Volume: 236
• Hydrophobic surface: 311.989
• Hydrophilic surface: 192.498

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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