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PUBCHEM-ZINC04557269

 MMsINC code: MMs03133843
Type: Neutral
Formula: C15H12ClNO2
SMILES:   ClCCCN1C(=O)c2c3c(cccc3ccc2)C1=O
InChI:   InChI=1/C15H12ClNO2/c16-8-3-9-17-14(18)11-6-1-4-10-5-2-7-12(13(10)11)15(17)19/h1-2,4-7H,3,8-9H2

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Potential Energy
Epot(MMFF94)=39.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.719 g/mol  logS: -4.77966  SlogP: 3.0647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427161  Sterimol/B1: 2.44  Sterimol/B2: 2.9477  Sterimol/B3: 3.83236
  Sterimol/B4: 7.23957  Sterimol/L: 14.0043 
 
 Surface and Volume Properties
  Accessible surface: 470.559  Positive charged surface: 235.373  Negative charged surface: 224.115  Volume: 247.25
  Hydrophobic surface: 337.008  Hydrophilic surface: 133.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.