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PUBCHEM-ZINC05581662

 MMsINC code: MMs03313527
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O=C([O-])C1N(CCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O4/c15-12(16)11-7-3-4-8-13(11)9-5-1-2-6-10(9)14(17)18/h1-2,5-6,11H,3-4,7-8H2,(H,15,16)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -3.11296  SlogP: 0.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194989  Sterimol/B1: 3.03683  Sterimol/B2: 4.25674  Sterimol/B3: 4.66053
  Sterimol/B4: 5.90036  Sterimol/L: 11.8961 
 
 Surface and Volume Properties
  Accessible surface: 419.985  Positive charged surface: 222.818  Negative charged surface: 197.166  Volume: 223.125
  Hydrophobic surface: 286.231  Hydrophilic surface: 133.754
 
 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
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Parent related molecule:


MMs03313526
PUBCHEM-ZINC05581662