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PUBCHEM-ZINC05234295

 MMsINC code: MMs03226558
Type: Neutral
Formula: C22H14ClNO3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C22H14ClNO3/c23-15-5-3-4-14(12-15)21-11-10-17(27-21)9-8-16-13-19(22(25)26)18-6-1-2-7-20(18)24-16/h1-13H,(H,25,26)/b9-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.811 g/mol  logS: -7.22406  SlogP: 6.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.32788e-05  Sterimol/B1: 2.10427  Sterimol/B2: 2.10664  Sterimol/B3: 4.16272
  Sterimol/B4: 6.97153  Sterimol/L: 20.2257 
 
 Surface and Volume Properties
  Accessible surface: 637.249  Positive charged surface: 298.494  Negative charged surface: 333.219  Volume: 343.875
  Hydrophobic surface: 528.171  Hydrophilic surface: 109.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03226559
PUBCHEM-ZINC05234295