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COMGENEX-ZINC06776384

 MMsINC code: MMs01208599
Type: Neutral
Formula: C23H17ClNO3-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0734 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: 0.114074  Sterimol/B1: 3.97067  Sterimol/B2: 5.00731  Sterimol/B3: 5.71677
  Sterimol/B4: 7.13175  Sterimol/L: 16.5588 
 
 Surface and Volume Properties
  Accessible surface: 639.366  Positive charged surface: 305.062  Negative charged surface: 330.712  Volume: 361.75
  Hydrophobic surface: 515.942  Hydrophilic surface: 123.424
 
 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


MMs01208600
COMGENEX-ZINC06776384