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NCID-ZINC01649610

 MMsINC code: MMs02289572
Type: Neutral
Formula: C20H16Cl2O2
SMILES:   Clc1cc(ccc1Cl)\C=C\1/CCC\C(=C/c2ccc(O)cc2)\C/1=O
InChI:   InChI=1/C20H16Cl2O2/c21-18-9-6-14(12-19(18)22)11-16-3-1-2-15(20(16)24)10-13-4-7-17(23)8-5-13/h4-12,23H,1-3H2/b15-10+,16-11-

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Potential Energy
Epot(MMFF94)=100.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.252 g/mol  logS: -6.02304  SlogP: 5.919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405427  Sterimol/B1: 2.66052  Sterimol/B2: 4.0048  Sterimol/B3: 4.8211
  Sterimol/B4: 6.17394  Sterimol/L: 16.4371 
 
 Surface and Volume Properties
  Accessible surface: 573.989  Positive charged surface: 269.445  Negative charged surface: 304.544  Volume: 322.125
  Hydrophobic surface: 496.919  Hydrophilic surface: 77.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.