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PUBCHEM-ZINC06068958

 MMsINC code: MMs03521871
Type: Neutral
Formula: C20H18ClNO4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(C(C(O)=O)C)c1C
InChI:   InChI=1/C20H18ClNO4/c1-11(20(24)25)18-12(2)22(17-9-8-15(26-3)10-16(17)18)19(23)13-4-6-14(21)7-5-13/h4-11H,1-3H3,(H,24,25)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.82 g/mol  logS: -5.0547  SlogP: 4.48832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152496  Sterimol/B1: 2.21235  Sterimol/B2: 3.63046  Sterimol/B3: 5.05137
  Sterimol/B4: 9.47632  Sterimol/L: 14.9669 
 
 Surface and Volume Properties
  Accessible surface: 598.44  Positive charged surface: 319.226  Negative charged surface: 277.971  Volume: 338.875
  Hydrophobic surface: 458.048  Hydrophilic surface: 140.392
 
 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


MMs03521872
PUBCHEM-ZINC06068958