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PUBCHEM-ZINC06269991

 MMsINC code: MMs03650622
Type: Neutral
Formula: C21H19ClN2O2
SMILES:   Clc1ccccc1C(N1CCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C21H19ClN2O2/c22-17-8-3-2-7-16(17)20(24-11-5-10-19(24)21(25)26)15-12-14-6-1-4-9-18(14)23-13-15/h1-4,6-9,12-13,19-20H,5,10-11H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.848 g/mol  logS: -4.89528  SlogP: 4.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163084  Sterimol/B1: 3.80144  Sterimol/B2: 4.9368  Sterimol/B3: 5.86968
  Sterimol/B4: 6.0964  Sterimol/L: 14.8232 
 
 Surface and Volume Properties
  Accessible surface: 571.399  Positive charged surface: 326.156  Negative charged surface: 239.579  Volume: 342.375
  Hydrophobic surface: 487.241  Hydrophilic surface: 84.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.