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PUBCHEM-ZINC02012680

 MMsINC code: MMs02850178
Type: Neutral
Formula: C13H12Cl2O4
SMILES:   Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)CC)c1Cl
InChI:   InChI=1/C13H12Cl2O4/c1-2-6-3-7-4-8(19-5-9(16)17)11(14)12(15)10(7)13(6)18/h4,6H,2-3,5H2,1H3,(H,16,17)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.141 g/mol  logS: -3.98737  SlogP: 3.22177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325587  Sterimol/B1: 2.58085  Sterimol/B2: 3.23006  Sterimol/B3: 3.44676
  Sterimol/B4: 6.16878  Sterimol/L: 15.3563 
 
 Surface and Volume Properties
  Accessible surface: 490.937  Positive charged surface: 258.677  Negative charged surface: 232.259  Volume: 249.125
  Hydrophobic surface: 338.934  Hydrophilic surface: 152.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02850179
PUBCHEM-ZINC02012680