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CHEMBRIDGE-ZINC04652802

 MMsINC code: MMs00774555
Type: Neutral
Formula: C20H23Cl2NO
SMILES:   Clc1ccc(cc1)C1NC(C(C)C(O)(C)C1C)c1ccc(Cl)cc1
InChI:   InChI=1/C20H23Cl2NO/c1-12-18(14-4-8-16(21)9-5-14)23-19(13(2)20(12,3)24)15-6-10-17(22)11-7-15/h4-13,18-19,23-24H,1-3H3/t12-,13+,18-,19+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.316 g/mol  logS: -5.44245  SlogP: 5.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206589  Sterimol/B1: 2.14791  Sterimol/B2: 4.39821  Sterimol/B3: 5.36858
  Sterimol/B4: 6.33306  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 576.478  Positive charged surface: 270.061  Negative charged surface: 306.417  Volume: 341.625
  Hydrophobic surface: 495.124  Hydrophilic surface: 81.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00774556
CHEMBRIDGE-ZINC04652802