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ASINEX-ZINC00076013

 MMsINC code: MMs00070113
Type: Neutral
Formula: C16H9NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H9NO4/c18-15-11-6-2-3-7-12(11)16(19)13(15)9-10-5-1-4-8-14(10)17(20)21/h1-9H

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Potential Energy
Epot(MMFF94)=103.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.251 g/mol  logS: -5.21708  SlogP: 3.0574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427546  Sterimol/B1: 2.24085  Sterimol/B2: 2.48688  Sterimol/B3: 3.87377
  Sterimol/B4: 6.50849  Sterimol/L: 14.188 
 
 Surface and Volume Properties
  Accessible surface: 466.041  Positive charged surface: 213.457  Negative charged surface: 252.584  Volume: 244.875
  Hydrophobic surface: 328.938  Hydrophilic surface: 137.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.