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PUBCHEM-ZINC05849119

 MMsINC code: MMs03415676
Type: Ionized
Formula: C9H16Cl2NO+
SMILES:   ClC1CC(Cl)C2C([NH2+]CCC2)C1O
InChI:   InChI=1/C9H15Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h5-9,12-13H,1-4H2/p+1/t5-,6-,7+,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.139 g/mol  logS: -1.64043  SlogP: 1.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299522  Sterimol/B1: 2.62193  Sterimol/B2: 3.98962  Sterimol/B3: 4.42638
  Sterimol/B4: 4.72989  Sterimol/L: 10.2006 
 
 Surface and Volume Properties
  Accessible surface: 382.954  Positive charged surface: 247  Negative charged surface: 135.953  Volume: 200
  Hydrophobic surface: 198.634  Hydrophilic surface: 184.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03415675
PUBCHEM-ZINC05849119