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CHEMBLOCK-ZINC02381261

 MMsINC code: MMs00531495
Type: Tautomer
Formula: C12H14N2O5
SMILES:   O(C)c1ccc(N\C=C(/[N+](=O)[O-])\C(OCC)=O)cc1
InChI:   InChI=1/C12H14N2O5/c1-3-19-12(15)11(14(16)17)8-13-9-4-6-10(18-2)7-5-9/h4-8,13H,3H2,1-2H3/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -3.06593  SlogP: 1.7883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00983799  Sterimol/B1: 2.4653  Sterimol/B2: 2.57923  Sterimol/B3: 3.77476
  Sterimol/B4: 5.90865  Sterimol/L: 17.239 
 
 Surface and Volume Properties
  Accessible surface: 500.706  Positive charged surface: 300.685  Negative charged surface: 200.021  Volume: 238.125
  Hydrophobic surface: 350.485  Hydrophilic surface: 150.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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
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MMs00531494
CHEMBLOCK-ZINC02381261