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OTAVA-ZINC06144046

 MMsINC code: MMs02607675
Type: Neutral
Formula: C21H20ClF3N2O2
SMILES:   Clc1ccccc1-c1c([nH]nc1C(F)(F)F)-c1ccc(OCCCCC)cc1O
InChI:   InChI=1/C21H20ClF3N2O2/c1-2-3-6-11-29-13-9-10-15(17(28)12-13)19-18(14-7-4-5-8-16(14)22)20(27-26-19)21(23,24)25/h4-5,7-10,12,28H,2-3,6,11H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.85 g/mol  logS: -7.83409  SlogP: 7.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700716  Sterimol/B1: 3.07214  Sterimol/B2: 5.11847  Sterimol/B3: 5.29407
  Sterimol/B4: 5.88572  Sterimol/L: 19.5467 
 
 Surface and Volume Properties
  Accessible surface: 663.685  Positive charged surface: 374.629  Negative charged surface: 289.056  Volume: 369
  Hydrophobic surface: 466.522  Hydrophilic surface: 197.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.