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PUBCHEM-ZINC06068957

 MMsINC code: MMs03521870
Type: Ionized
Formula: C20H17ClNO4-
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)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.812 g/mol  logS: -5.31515  SlogP: 3.15362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878267  Sterimol/B1: 2.76387  Sterimol/B2: 4.66254  Sterimol/B3: 4.83582
  Sterimol/B4: 5.94428  Sterimol/L: 17.5671 
 
 Surface and Volume Properties
  Accessible surface: 593.099  Positive charged surface: 301.689  Negative charged surface: 287.162  Volume: 338.625
  Hydrophobic surface: 467.833  Hydrophilic surface: 125.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03521869
PUBCHEM-ZINC06068957