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PUBCHEM-ZINC03677381

 MMsINC code: MMs03039391
Type: Neutral
Formula: C11H11Cl2NO2
SMILES:   Clc1ccc(Cl)cc1C(N)(C(O)=O)C1CC1
InChI:   InChI=1/C11H11Cl2NO2/c12-7-3-4-9(13)8(5-7)11(14,10(15)16)6-1-2-6/h3-6H,1-2,14H2,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.12 g/mol  logS: -3.14293  SlogP: 2.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217289  Sterimol/B1: 3.45458  Sterimol/B2: 3.777  Sterimol/B3: 4.14534
  Sterimol/B4: 4.66839  Sterimol/L: 11.337 
 
 Surface and Volume Properties
  Accessible surface: 413.874  Positive charged surface: 198.898  Negative charged surface: 214.976  Volume: 217.75
  Hydrophobic surface: 278.306  Hydrophilic surface: 135.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03039392
PUBCHEM-ZINC03677381