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IBS-ZINC04039318

 MMsINC code: MMs01876578
Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1ccc(cc1)-c1cn[nH]c1-c1ccc(OC)cc1O
InChI:   InChI=1/C16H13ClN2O2/c1-21-12-6-7-13(15(20)8-12)16-14(9-18-19-16)10-2-4-11(17)5-3-10/h2-9,20H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.0652  SlogP: 4.1113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141756  Sterimol/B1: 3.27313  Sterimol/B2: 4.21058  Sterimol/B3: 5.35363
  Sterimol/B4: 6.60025  Sterimol/L: 13.2996 
 
 Surface and Volume Properties
  Accessible surface: 507.092  Positive charged surface: 299.136  Negative charged surface: 207.957  Volume: 273.125
  Hydrophobic surface: 409.401  Hydrophilic surface: 97.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.