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COMGENEX-ZINC06733882

 MMsINC code: MMs01196675
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C19H18ClNO2/c1-2-12-4-3-5-15-17(11-21-19(12)15)16(10-18(22)23)13-6-8-14(20)9-7-13/h3-9,11,16,21H,2,10H2,1H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -4.64001  SlogP: 4.99027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184243  Sterimol/B1: 2.77797  Sterimol/B2: 5.06602  Sterimol/B3: 5.09306
  Sterimol/B4: 5.56437  Sterimol/L: 14.9007 
 
 Surface and Volume Properties
  Accessible surface: 563.825  Positive charged surface: 297.575  Negative charged surface: 261.591  Volume: 310.125
  Hydrophobic surface: 426.023  Hydrophilic surface: 137.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01196676
COMGENEX-ZINC06733882