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NCID-ZINC01683087

 MMsINC code: MMs02316686
Type: Neutral
Formula: C12H9NO3
SMILES:   O=C(C)c1c2c(ccc1)cccc2[N+](=O)[O-]
InChI:   InChI=1/C12H9NO3/c1-8(14)10-6-2-4-9-5-3-7-11(12(9)10)13(15)16/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -4.36526  SlogP: 2.9506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816204  Sterimol/B1: 2.23889  Sterimol/B2: 4.02416  Sterimol/B3: 4.8039
  Sterimol/B4: 5.28018  Sterimol/L: 10.6205 
 
 Surface and Volume Properties
  Accessible surface: 382.132  Positive charged surface: 166.381  Negative charged surface: 205.335  Volume: 192.75
  Hydrophobic surface: 298.664  Hydrophilic surface: 83.468
 
 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.