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PUBCHEM-ZINC05826209

 MMsINC code: MMs03403117
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Cl\C(=C/CN1C(=O)C2C(C3CC2C=C3)C1=O)\C
InChI:   InChI=1/C13H14ClNO2/c1-7(14)4-5-15-12(16)10-8-2-3-9(6-8)11(10)13(15)17/h2-4,8-11H,5-6H2,1H3/b7-4+/t8-,9+,10+,11-

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Potential Energy
Epot(MMFF94)=34.6883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -1.88192  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161559  Sterimol/B1: 3.15834  Sterimol/B2: 3.40804  Sterimol/B3: 4.831
  Sterimol/B4: 5.17209  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 436.492  Positive charged surface: 239.37  Negative charged surface: 197.122  Volume: 229.5
  Hydrophobic surface: 324.964  Hydrophilic surface: 111.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.