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IBS-ZINC00333880

 MMsINC code: MMs01734893
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   ClCC(=O)N(c1c2c([nH]c1C=O)cccc2)c1ccccc1
InChI:   InChI=1/C17H13ClN2O2/c18-10-16(22)20(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)19-15(17)11-21/h1-9,11,19H,10H2

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Potential Energy
Epot(MMFF94)=105.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -4.51905  SlogP: 3.8839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269394  Sterimol/B1: 2.097  Sterimol/B2: 3.1487  Sterimol/B3: 7.28064
  Sterimol/B4: 7.64402  Sterimol/L: 12.8476 
 
 Surface and Volume Properties
  Accessible surface: 514.619  Positive charged surface: 238.976  Negative charged surface: 273.408  Volume: 283.75
  Hydrophobic surface: 334.888  Hydrophilic surface: 179.731
 
 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.