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NCID-ZINC01731720

 MMsINC code: MMs02354509
Type: Neutral
Formula: C8H7NO3
SMILES:   o1cccc1\C=C\C=C\[N+](=O)[O-]
InChI:   InChI=1/C8H7NO3/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H/b4-1+,6-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.64911  SlogP: 2.0832  Reactive groups: 1
 
 Topological Properties
  Globularity: 8.94438e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09842  Sterimol/B3: 3.47074
  Sterimol/B4: 3.68082  Sterimol/L: 13.7636 
 
 Surface and Volume Properties
  Accessible surface: 370.296  Positive charged surface: 155.548  Negative charged surface: 214.748  Volume: 154.125
  Hydrophobic surface: 273.445  Hydrophilic surface: 96.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.