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ASINEX-ZINC02154315

 MMsINC code: MMs00264317
Type: Neutral
Formula: C17H14ClNO3
SMILES:   Clc1cc2N=C(OC(=O)c2cc1)c1ccc(OCCC)cc1
InChI:   InChI=1/C17H14ClNO3/c1-2-9-21-13-6-3-11(4-7-13)16-19-15-10-12(18)5-8-14(15)17(20)22-16/h3-8,10H,2,9H2,1H3

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Potential Energy
Epot(MMFF94)=67.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.756 g/mol  logS: -5.82881  SlogP: 4.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835356  Sterimol/B1: 2.42516  Sterimol/B2: 2.57004  Sterimol/B3: 4.23801
  Sterimol/B4: 5.80887  Sterimol/L: 18.3896 
 
 Surface and Volume Properties
  Accessible surface: 563.994  Positive charged surface: 302.009  Negative charged surface: 261.985  Volume: 286.375
  Hydrophobic surface: 464.421  Hydrophilic surface: 99.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.