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NCID-ZINC01708569

 MMsINC code: MMs02336368
Type: Neutral
Formula: C13H12ClNO2
SMILES:   ClCCCC=1OC(=O)/C(/N=1)=C/c1ccccc1
InChI:   InChI=1/C13H12ClNO2/c14-8-4-7-12-15-11(13(16)17-12)9-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2/b11-9-

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Potential Energy
Epot(MMFF94)=56.2501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.697 g/mol  logS: -4.13808  SlogP: 3.0018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187415  Sterimol/B1: 2.41429  Sterimol/B2: 2.45915  Sterimol/B3: 3.37672
  Sterimol/B4: 8.13463  Sterimol/L: 12.948 
 
 Surface and Volume Properties
  Accessible surface: 463.439  Positive charged surface: 237.557  Negative charged surface: 225.882  Volume: 232.75
  Hydrophobic surface: 308.66  Hydrophilic surface: 154.779
 
 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.