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PUBCHEM-ZINC05849179

 MMsINC code: MMs03415716
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+/m1/s1

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Potential Energy
Epot(MMFF94)=57.7626 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: 0.300103  Sterimol/B1: 3.68986  Sterimol/B2: 3.69771  Sterimol/B3: 3.93349
  Sterimol/B4: 5.22178  Sterimol/L: 9.71871 
 
 Surface and Volume Properties
  Accessible surface: 366.936  Positive charged surface: 224.208  Negative charged surface: 142.728  Volume: 193.75
  Hydrophobic surface: 217.418  Hydrophilic surface: 149.518
 
 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


MMs03415717
PUBCHEM-ZINC05849179