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CHEMBLOCK-ZINC03160408

 MMsINC code: MMs00537314
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/C=C/C
InChI:   InChI=1/C13H10ClNO2/c1-2-3-4-11-13(16)17-12(15-11)9-5-7-10(14)8-6-9/h2-8H,1H3/b3-2+,11-4-

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Potential Energy
Epot(MMFF94)=51.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -5.16348  SlogP: 3.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00443147  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 2.84962
  Sterimol/B4: 7.14582  Sterimol/L: 15.7362 
 
 Surface and Volume Properties
  Accessible surface: 474.357  Positive charged surface: 221.372  Negative charged surface: 252.985  Volume: 228.25
  Hydrophobic surface: 374.461  Hydrophilic surface: 99.896
 
 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.