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PUBCHEM-ZINC05428986

 MMsINC code: MMs03267714
Type: Neutral
Formula: C14H10ClNO2
SMILES:   Clc1ccc(cc1)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10ClNO2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H/b2-1+

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Potential Energy
Epot(MMFF94)=74.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.692 g/mol  logS: -5.78358  SlogP: 4.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.06624e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10293  Sterimol/B3: 2.49275
  Sterimol/B4: 5.26335  Sterimol/L: 17.0242 
 
 Surface and Volume Properties
  Accessible surface: 475.826  Positive charged surface: 171.172  Negative charged surface: 304.655  Volume: 236.25
  Hydrophobic surface: 392.744  Hydrophilic surface: 83.082
 
 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.