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PUBCHEM-ZINC03757409

 MMsINC code: MMs03071970
Type: Neutral
Formula: C20H17Cl2NO2
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(O)=O
InChI:   InChI=1/C20H17Cl2NO2/c1-3-11(2)12-4-7-18-14(8-12)15(20(24)25)10-19(23-18)16-9-13(21)5-6-17(16)22/h4-11H,3H2,1-2H3,(H,24,25)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.267 g/mol  logS: -7.82616  SlogP: 6.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512784  Sterimol/B1: 2.85893  Sterimol/B2: 4.1025  Sterimol/B3: 4.79889
  Sterimol/B4: 6.55601  Sterimol/L: 17.4172 
 
 Surface and Volume Properties
  Accessible surface: 600.829  Positive charged surface: 294.301  Negative charged surface: 298.383  Volume: 337.5
  Hydrophobic surface: 459.963  Hydrophilic surface: 140.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03071971
PUBCHEM-ZINC03757409