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APOLLO-ZINC02574059

 MMsINC code: MMs00054825
Type: Neutral
Formula: C13H9ClO2
SMILES:   Clc1cc(ccc1)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H9ClO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.666 g/mol  logS: -4.51495  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.27416e-07  Sterimol/B1: 2.09798  Sterimol/B2: 2.10175  Sterimol/B3: 2.44528
  Sterimol/B4: 5.894  Sterimol/L: 14.0548 
 
 Surface and Volume Properties
  Accessible surface: 425.608  Positive charged surface: 170.38  Negative charged surface: 244.157  Volume: 210.625
  Hydrophobic surface: 330.357  Hydrophilic surface: 95.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00054826
APOLLO-ZINC02574059