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NCID-ZINC01757053

 MMsINC code: MMs02365209
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C1CCc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C9H7NO3/c11-9-4-2-6-1-3-7(10(12)13)5-8(6)9/h1,3,5H,2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.54581  SlogP: 1.72367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284974  Sterimol/B1: 2.37858  Sterimol/B2: 2.38052  Sterimol/B3: 2.95482
  Sterimol/B4: 5.63247  Sterimol/L: 10.9677 
 
 Surface and Volume Properties
  Accessible surface: 348.806  Positive charged surface: 161.396  Negative charged surface: 187.41  Volume: 155.375
  Hydrophobic surface: 218.609  Hydrophilic surface: 130.197
 
 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.