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COMGENEX-ZINC06776294

 MMsINC code: MMs01208505
Type: Neutral
Formula: C23H17ClNO3-
SMILES:   Clc1ccc(Oc2cc(ccc2)C(CC(=O)[O-])c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H18ClNO3/c24-16-8-10-17(11-9-16)28-18-5-3-4-15(12-18)20(13-23(26)27)21-14-25-22-7-2-1-6-19(21)22/h1-12,14,20,25H,13H2,(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.846 g/mol  logS: -6.00748  SlogP: 4.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126887  Sterimol/B1: 2.71462  Sterimol/B2: 3.30979  Sterimol/B3: 5.68785
  Sterimol/B4: 9.18821  Sterimol/L: 17.4228 
 
 Surface and Volume Properties
  Accessible surface: 649.773  Positive charged surface: 302.873  Negative charged surface: 342.908  Volume: 366.125
  Hydrophobic surface: 519.92  Hydrophilic surface: 129.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01208506
COMGENEX-ZINC06776294