NCID-ZINC01700249

MMsINC code: MMs02330015

• Type: Ionized
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C(NN)CCCCC(=O)[O-]
• InChI: InChI=1/C6H12N2O3/c7-8-5(9)3-1-2-4-6(10)11/h1-4,7H2,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=23.9078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: -0.2727
• SlogP: -1.7134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376535
• Sterimol/B1: 2.39994
• Sterimol/B2: 2.41086
• Sterimol/B3: 2.83788
• Sterimol/B4: 3.74242
• Sterimol/L: 13.6267

Surface and Volume Properties

• Accessible surface: 363.376
• Positive charged surface: 227.387
• Negative charged surface: 135.989
• Volume: 147.625
• Hydrophobic surface: 127.497
• Hydrophilic surface: 235.879

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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