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NCID-ZINC01595030

 MMsINC code: MMs02249356
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C10H9NO3/c1-8(12)5-6-9-3-2-4-10(7-9)11(13)14/h2-7H,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.9932  SlogP: 2.197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00703765  Sterimol/B1: 2.09874  Sterimol/B2: 2.5122  Sterimol/B3: 4.27047
  Sterimol/B4: 4.27875  Sterimol/L: 13.7772 
 
 Surface and Volume Properties
  Accessible surface: 390.677  Positive charged surface: 163.346  Negative charged surface: 227.331  Volume: 178.375
  Hydrophobic surface: 267.434  Hydrophilic surface: 123.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.