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IBS-ZINC02420114

 MMsINC code: MMs01858169
Type: Neutral
Formula: C21H19Cl2NO3
SMILES:   Clc1ccccc1CN1Cc2c(OC1)c(Cl)cc1c2OC(=O)C=C1CCC
InChI:   InChI=1/C21H19Cl2NO3/c1-2-5-13-8-19(25)27-20-15(13)9-18(23)21-16(20)11-24(12-26-21)10-14-6-3-4-7-17(14)22/h3-4,6-9H,2,5,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=81.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.293 g/mol  logS: -7.14449  SlogP: 5.9808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486485  Sterimol/B1: 3.37374  Sterimol/B2: 4.22249  Sterimol/B3: 4.35668
  Sterimol/B4: 7.17292  Sterimol/L: 18.4841 
 
 Surface and Volume Properties
  Accessible surface: 633.783  Positive charged surface: 338.833  Negative charged surface: 294.951  Volume: 359.5
  Hydrophobic surface: 526.147  Hydrophilic surface: 107.636
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.