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PUBCHEM-ZINC06224314

 MMsINC code: MMs03619347
Type: Neutral
Formula: C19H17Cl2F2NO2
SMILES:   Clc1c(cccc1Cl)C(N1CCCCC1C(O)=O)c1ccc(F)cc1F
InChI:   InChI=1/C19H17Cl2F2NO2/c20-14-5-3-4-13(17(14)21)18(12-8-7-11(22)10-15(12)23)24-9-2-1-6-16(24)19(25)26/h3-5,7-8,10,16,18H,1-2,6,9H2,(H,25,26)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.252 g/mol  logS: -5.83276  SlogP: 5.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347155  Sterimol/B1: 2.41211  Sterimol/B2: 5.03872  Sterimol/B3: 6.29951
  Sterimol/B4: 7.4176  Sterimol/L: 12.4876 
 
 Surface and Volume Properties
  Accessible surface: 557.653  Positive charged surface: 259.529  Negative charged surface: 298.124  Volume: 330
  Hydrophobic surface: 487.157  Hydrophilic surface: 70.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.