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CHEMBRIDGE-ZINC04826100

 MMsINC code: MMs00794046
Type: Neutral
Formula: C19H20ClNO6
SMILES:   Clc1cc(C)c(OC(C(=O)Nc2cc(OC)c(OC)cc2C(O)=O)C)cc1
InChI:   InChI=1/C19H20ClNO6/c1-10-7-12(20)5-6-15(10)27-11(2)18(22)21-14-9-17(26-4)16(25-3)8-13(14)19(23)24/h5-9,11H,1-4H3,(H,21,22)(H,23,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.823 g/mol  logS: -4.72382  SlogP: 3.76982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650401  Sterimol/B1: 2.98887  Sterimol/B2: 3.66978  Sterimol/B3: 4.98845
  Sterimol/B4: 8.31502  Sterimol/L: 19.0751 
 
 Surface and Volume Properties
  Accessible surface: 648.97  Positive charged surface: 413.957  Negative charged surface: 235.012  Volume: 351.125
  Hydrophobic surface: 504.836  Hydrophilic surface: 144.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00794047
CHEMBRIDGE-ZINC04826100