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PUBCHEM-ZINC03734723

 MMsINC code: MMs03063090
Type: Ionized
Formula: C12H16Cl2N+
SMILES:   Clc1cc(ccc1Cl)CC1[NH2+]CCCC1
InChI:   InChI=1/C12H15Cl2N/c13-11-5-4-9(8-12(11)14)7-10-3-1-2-6-15-10/h4-5,8,10,15H,1-3,6-7H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.173 g/mol  logS: -3.38519  SlogP: 2.65177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153625  Sterimol/B1: 2.51918  Sterimol/B2: 2.86087  Sterimol/B3: 4.20962
  Sterimol/B4: 5.31106  Sterimol/L: 13.5446 
 
 Surface and Volume Properties
  Accessible surface: 452.558  Positive charged surface: 261.939  Negative charged surface: 190.619  Volume: 232.75
  Hydrophobic surface: 425.273  Hydrophilic surface: 27.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03063089
PUBCHEM-ZINC03734723