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IBS-ZINC00113516

 MMsINC code: MMs01730141
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(cc1)-c1cn[nH]c1-c1ccc(OCC)cc1O
InChI:   InChI=1/C17H15ClN2O2/c1-2-22-13-7-8-14(16(21)9-13)17-15(10-19-20-17)11-3-5-12(18)6-4-11/h3-10,21H,2H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=74.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -5.39241  SlogP: 4.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103168  Sterimol/B1: 3.56932  Sterimol/B2: 3.93997  Sterimol/B3: 5.74893
  Sterimol/B4: 6.32401  Sterimol/L: 14.2662 
 
 Surface and Volume Properties
  Accessible surface: 540.676  Positive charged surface: 315.487  Negative charged surface: 225.189  Volume: 291.25
  Hydrophobic surface: 422.955  Hydrophilic surface: 117.721
 
 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.