NCID-ZINC04995520

MMsINC code: MMs02426143

• Type: Ionized
• Formula: C₆H₉N₂O₄-
• SMILES: O=C([O-])C1N([N+](=O)[O-])CCCC1
• InChI: InChI=1/C6H10N2O4/c9-6(10)5-3-1-2-4-7(5)8(11)12/h5H,1-4H2,(H,9,10)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=20.9858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.148 g/mol
• logS: -1.13456
• SlogP: -1.2175
• Reactive groups: 1

Topological Properties

• Globularity: 0.215756
• Sterimol/B1: 2.63829
• Sterimol/B2: 3.17858
• Sterimol/B3: 3.52638
• Sterimol/B4: 5.3745
• Sterimol/L: 8.61338

Surface and Volume Properties

• Accessible surface: 327.087
• Positive charged surface: 168.132
• Negative charged surface: 158.956
• Volume: 144.375
• Hydrophobic surface: 174.332
• Hydrophilic surface: 152.755

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1