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KEYORGANICS-ZINC04107056

 MMsINC code: MMs02123737
Type: Neutral
Formula: C21H20F3NO3
SMILES:   FC(F)(F)c1ccc(cc1)COC=1C2C=C(C=CC2N=CC=1C(OCC)=O)C
InChI:   InChI=1/C21H20F3NO3/c1-3-27-20(26)17-11-25-18-9-4-13(2)10-16(18)19(17)28-12-14-5-7-15(8-6-14)21(22,23)24/h4-11,16,18H,3,12H2,1-2H3/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.389 g/mol  logS: -5.27571  SlogP: 5.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10577  Sterimol/B1: 2.37215  Sterimol/B2: 3.77729  Sterimol/B3: 4.4646
  Sterimol/B4: 11.6687  Sterimol/L: 15.1577 
 
 Surface and Volume Properties
  Accessible surface: 650.552  Positive charged surface: 378.548  Negative charged surface: 272.004  Volume: 352
  Hydrophobic surface: 438.777  Hydrophilic surface: 211.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.