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CHEMBLOCK-ZINC00082982

 MMsINC code: MMs00494986
Type: Neutral
Formula: C14H15ClN2O3
SMILES:   ClCC(O)CN1C(=O)C=CN(Cc2ccccc2)C1=O
InChI:   InChI=1/C14H15ClN2O3/c15-8-12(18)10-17-13(19)6-7-16(14(17)20)9-11-4-2-1-3-5-11/h1-7,12,18H,8-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.738 g/mol  logS: -2.53171  SlogP: 1.8306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848554  Sterimol/B1: 2.37087  Sterimol/B2: 3.35607  Sterimol/B3: 4.62733
  Sterimol/B4: 6.29608  Sterimol/L: 15.0752 
 
 Surface and Volume Properties
  Accessible surface: 506.383  Positive charged surface: 271.148  Negative charged surface: 235.235  Volume: 265.5
  Hydrophobic surface: 348.332  Hydrophilic surface: 158.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.