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PUBCHEM-ZINC05160785

 MMsINC code: MMs03216344
Type: Neutral
Formula: C14H19Cl2NO2
SMILES:   ClC(CN(CC(Cl)C)c1cc(ccc1C)C(O)=O)C
InChI:   InChI=1/C14H19Cl2NO2/c1-9-4-5-12(14(18)19)6-13(9)17(7-10(2)15)8-11(3)16/h4-6,10-11H,7-8H2,1-3H3,(H,18,19)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.217 g/mol  logS: -3.62714  SlogP: 4.59402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372057  Sterimol/B1: 2.38666  Sterimol/B2: 5.20688  Sterimol/B3: 5.76839
  Sterimol/B4: 7.31147  Sterimol/L: 12.8362 
 
 Surface and Volume Properties
  Accessible surface: 502.771  Positive charged surface: 286.391  Negative charged surface: 216.38  Volume: 280.5
  Hydrophobic surface: 280.55  Hydrophilic surface: 222.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03216345
PUBCHEM-ZINC05160785