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PUBCHEM-ZINC02033280

 MMsINC code: MMs02859823
Type: Neutral
Formula: C12H16Cl2N2O2
SMILES:   ClCCN(NC(OCc1ccccc1)=O)CCCl
InChI:   InChI=1/C12H16Cl2N2O2/c13-6-8-16(9-7-14)15-12(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=43.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.178 g/mol  logS: -2.91126  SlogP: 2.8738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174084  Sterimol/B1: 2.21409  Sterimol/B2: 5.77139  Sterimol/B3: 5.86986
  Sterimol/B4: 6.05813  Sterimol/L: 12.3918 
 
 Surface and Volume Properties
  Accessible surface: 524.449  Positive charged surface: 262.725  Negative charged surface: 261.724  Volume: 263.375
  Hydrophobic surface: 325.766  Hydrophilic surface: 198.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.