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NCID-ZINC01670810

 MMsINC code: MMs02306834
Type: Neutral
Formula: C8H5ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1\C=C\[N+](=O)[O-]
InChI:   InChI=1/C8H5ClN2O4/c9-8-5-7(11(14)15)2-1-6(8)3-4-10(12)13/h1-5H/b4-3+

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Potential Energy
Epot(MMFF94)=63.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.591 g/mol  logS: -3.91624  SlogP: 2.4956  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.05257e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.49297
  Sterimol/B4: 6.26629  Sterimol/L: 13.1129 
 
 Surface and Volume Properties
  Accessible surface: 386.944  Positive charged surface: 104.532  Negative charged surface: 282.412  Volume: 175.125
  Hydrophobic surface: 214.338  Hydrophilic surface: 172.606
 
 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.