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ASINEX-ZINC04129530

 MMsINC code: MMs00306744
Type: Neutral
Formula: C14H14ClN2O2+
SMILES:   Clc1cc(NC(=O)C[n+]2ccccc2)c(OC)cc1
InChI:   InChI=1/C14H13ClN2O2/c1-19-13-6-5-11(15)9-12(13)16-14(18)10-17-7-3-2-4-8-17/h2-9H,10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=87.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.731 g/mol  logS: -2.77746  SlogP: 2.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612066  Sterimol/B1: 2.56767  Sterimol/B2: 3.61513  Sterimol/B3: 3.72629
  Sterimol/B4: 8.19351  Sterimol/L: 14.5816 
 
 Surface and Volume Properties
  Accessible surface: 505.505  Positive charged surface: 323.297  Negative charged surface: 182.208  Volume: 256.125
  Hydrophobic surface: 436.461  Hydrophilic surface: 69.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.