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COMGENEX-ZINC06776384

 MMsINC code: MMs01208600
Type: Tautomer
Formula: C23H18ClNO3
SMILES:   Clc1cc2c([nH]cc2C(CC(O)=O)c2cc(Oc3ccccc3)ccc2)cc1
InChI:   InChI=1/C23H18ClNO3/c24-16-9-10-22-20(12-16)21(14-25-22)19(13-23(26)27)15-5-4-8-18(11-15)28-17-6-2-1-3-7-17/h1-12,14,19,25H,13H2,(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.854 g/mol  logS: -5.74703  SlogP: 6.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201641  Sterimol/B1: 3.59253  Sterimol/B2: 4.52284  Sterimol/B3: 5.10403
  Sterimol/B4: 9.068  Sterimol/L: 14.2224 
 
 Surface and Volume Properties
  Accessible surface: 649.235  Positive charged surface: 327.628  Negative charged surface: 316.786  Volume: 363.875
  Hydrophobic surface: 523.785  Hydrophilic surface: 125.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01208599
COMGENEX-ZINC06776384