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CHEMBRIDGE-ZINC02075746

 MMsINC code: MMs00701562
Type: Neutral
Formula: C22H15ClO2
SMILES:   Clc1ccc(cc1)\C=C\1/C=C(OC/1=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C22H15ClO2/c1-14-2-5-17-12-18(7-6-16(17)10-14)21-13-19(22(24)25-21)11-15-3-8-20(23)9-4-15/h2-13H,1H3/b19-11-

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Potential Energy
Epot(MMFF94)=105.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.813 g/mol  logS: -8.17643  SlogP: 5.78292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104681  Sterimol/B1: 2.72633  Sterimol/B2: 2.81721  Sterimol/B3: 4.04969
  Sterimol/B4: 4.37667  Sterimol/L: 20.4426 
 
 Surface and Volume Properties
  Accessible surface: 596.366  Positive charged surface: 284.206  Negative charged surface: 301.948  Volume: 326.5
  Hydrophobic surface: 553.896  Hydrophilic surface: 42.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.