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NCID-ZINC05086077

 MMsINC code: MMs02439189
Type: Neutral
Formula: C16H11Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=C/C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11Cl2NO2/c17-14-8-7-13(16(18)11-14)4-2-1-3-12-5-9-15(10-6-12)19(20)21/h1-11H/b3-1-,4-2-

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Potential Energy
Epot(MMFF94)=131.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.175 g/mol  logS: -7.33714  SlogP: 5.6282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228131  Sterimol/B1: 2.14684  Sterimol/B2: 3.45002  Sterimol/B3: 4.65103
  Sterimol/B4: 4.74677  Sterimol/L: 17.5204 
 
 Surface and Volume Properties
  Accessible surface: 528.47  Positive charged surface: 180.436  Negative charged surface: 348.034  Volume: 277.875
  Hydrophobic surface: 443.285  Hydrophilic surface: 85.185
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.