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PUBCHEM-ZINC03733383

 MMsINC code: MMs03062137
Type: Ionized
Formula: C12H16Cl2N+
SMILES:   Clc1cc(ccc1Cl)C1[NH2+]CCC1CC
InChI:   InChI=1/C12H15Cl2N/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-4,7-8,12,15H,2,5-6H2,1H3/p+1/t8-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.173 g/mol  logS: -3.83894  SlogP: 3.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219803  Sterimol/B1: 2.50203  Sterimol/B2: 4.22777  Sterimol/B3: 4.60782
  Sterimol/B4: 6.76253  Sterimol/L: 12.6923 
 
 Surface and Volume Properties
  Accessible surface: 455.085  Positive charged surface: 262.808  Negative charged surface: 192.277  Volume: 232.25
  Hydrophobic surface: 389.625  Hydrophilic surface: 65.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03062136
PUBCHEM-ZINC03733383