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ENAMINE-ZINC06084754

 MMsINC code: MMs01654273
Type: Tautomer
Formula: C20H18ClF2NO3
SMILES:   Clc1cc2c(OC(=O)C=C2CN(Cc2ccc(OC(F)F)cc2)C)cc1C
InChI:   InChI=1/C20H18ClF2NO3/c1-12-7-18-16(9-17(12)21)14(8-19(25)27-18)11-24(2)10-13-3-5-15(6-4-13)26-20(22)23/h3-9,20H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.817 g/mol  logS: -5.47539  SlogP: 5.37052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988849  Sterimol/B1: 2.99381  Sterimol/B2: 3.17152  Sterimol/B3: 4.99373
  Sterimol/B4: 8.09085  Sterimol/L: 17.35 
 
 Surface and Volume Properties
  Accessible surface: 609.695  Positive charged surface: 315.807  Negative charged surface: 293.888  Volume: 340.25
  Hydrophobic surface: 442.403  Hydrophilic surface: 167.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01654272
ENAMINE-ZINC06084754