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PUBCHEM-ZINC03733237

 MMsINC code: MMs03062034
Type: Neutral
Formula: C12H15Cl2N
SMILES:   Clc1cccc(Cl)c1C1NCCC1CC
InChI:   InChI=1/C12H15Cl2N/c1-2-8-6-7-15-12(8)11-9(13)4-3-5-10(11)14/h3-5,8,12,15H,2,6-7H2,1H3/t8-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.165 g/mol  logS: -3.86333  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20427  Sterimol/B1: 2.4327  Sterimol/B2: 2.47099  Sterimol/B3: 5.12823
  Sterimol/B4: 6.40256  Sterimol/L: 11.3079 
 
 Surface and Volume Properties
  Accessible surface: 418.215  Positive charged surface: 239.436  Negative charged surface: 178.779  Volume: 226.375
  Hydrophobic surface: 369.148  Hydrophilic surface: 49.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03062035
PUBCHEM-ZINC03733237