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PUBCHEM-ZINC05849119

 MMsINC code: MMs03415675
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)=74.5641 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: 0.355424  Sterimol/B1: 2.79064  Sterimol/B2: 4.09746  Sterimol/B3: 4.22413
  Sterimol/B4: 5.0428  Sterimol/L: 9.56557 
 
 Surface and Volume Properties
  Accessible surface: 373.942  Positive charged surface: 230.932  Negative charged surface: 143.011  Volume: 193.375
  Hydrophobic surface: 204.554  Hydrophilic surface: 169.388
 
 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


MMs03415676
PUBCHEM-ZINC05849119