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OTAVA-ZINC05034172

 MMsINC code: MMs02588636
Type: Neutral
Formula: C12H13ClO4
SMILES:   ClC(Cc1ccccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C12H13ClO4/c1-16-11(14)9-6-4-3-5-8(9)7-10(13)12(15)17-2/h3-6,10H,7H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.685 g/mol  logS: -2.97509  SlogP: 2.21597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580238  Sterimol/B1: 2.39724  Sterimol/B2: 2.90016  Sterimol/B3: 3.71603
  Sterimol/B4: 8.3878  Sterimol/L: 13.269 
 
 Surface and Volume Properties
  Accessible surface: 464.626  Positive charged surface: 296.943  Negative charged surface: 167.683  Volume: 229.625
  Hydrophobic surface: 356.941  Hydrophilic surface: 107.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.