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FDA-ZINC02005072

 MMsINC code: MMs01725727
Type: Neutral
Formula: C13H14Cl2O3
SMILES:   ClC1(Cl)CC1c1ccc(OC(C(O)=O)(C)C)cc1
InChI:   InChI=1/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.158 g/mol  logS: -3.93224  SlogP: 4.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922639  Sterimol/B1: 2.30768  Sterimol/B2: 3.79395  Sterimol/B3: 4.22888
  Sterimol/B4: 4.97646  Sterimol/L: 14.2841 
 
 Surface and Volume Properties
  Accessible surface: 481.258  Positive charged surface: 222.186  Negative charged surface: 259.072  Volume: 248.125
  Hydrophobic surface: 229.526  Hydrophilic surface: 251.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01725728
FDA-ZINC02005072