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KEYORGANICS-ZINC01391581

 MMsINC code: MMs02100052
Type: Neutral
Formula: C12H13ClO2
SMILES:   Clc1ccc(cc1)/C(=C\C(OCC)=O)/C
InChI:   InChI=1/C12H13ClO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3/b9-8-

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Potential Energy
Epot(MMFF94)=52.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.687 g/mol  logS: -3.66433  SlogP: 3.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10626  Sterimol/B1: 3.14981  Sterimol/B2: 3.6698  Sterimol/B3: 5.37392
  Sterimol/B4: 5.56725  Sterimol/L: 12.4812 
 
 Surface and Volume Properties
  Accessible surface: 449.634  Positive charged surface: 257.372  Negative charged surface: 192.262  Volume: 216.875
  Hydrophobic surface: 404.212  Hydrophilic surface: 45.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.