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PUBCHEM-ZINC05850076

 MMsINC code: MMs03416249
Type: Neutral
Formula: C9H15Cl2NO
SMILES:   ClC1CC(Cl)C2C(NCCC2)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/t5-,6-,7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.131 g/mol  logS: -1.66482  SlogP: 2.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199818  Sterimol/B1: 2.53961  Sterimol/B2: 3.87434  Sterimol/B3: 3.89322
  Sterimol/B4: 4.15124  Sterimol/L: 11.1918 
 
 Surface and Volume Properties
  Accessible surface: 377.613  Positive charged surface: 233.899  Negative charged surface: 143.714  Volume: 193.875
  Hydrophobic surface: 218.009  Hydrophilic surface: 159.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03416250
PUBCHEM-ZINC05850076