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NCID-ZINC01870234

 MMsINC code: MMs02376032
Type: Neutral
Formula: C16H12ClNO2
SMILES:   Clc1ccc(cc1)-c1noc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C16H12ClNO2/c1-19-14-8-4-12(5-9-14)16-10-15(18-20-16)11-2-6-13(17)7-3-11/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=77.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.73 g/mol  logS: -5.60626  SlogP: 4.6706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00268019  Sterimol/B1: 2.37471  Sterimol/B2: 2.37539  Sterimol/B3: 3.04082
  Sterimol/B4: 5.54013  Sterimol/L: 18.3643 
 
 Surface and Volume Properties
  Accessible surface: 520.68  Positive charged surface: 257.307  Negative charged surface: 263.373  Volume: 264.75
  Hydrophobic surface: 480.559  Hydrophilic surface: 40.121
 
 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.