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KEYORGANICS-ZINC04107057

 MMsINC code: MMs02123738
Type: Neutral
Formula: C20H19F2NO3
SMILES:   Fc1cc(cc(F)c1)COC=1C2C=C(C=CC2N=CC=1C(OCC)=O)C
InChI:   InChI=1/C20H19F2NO3/c1-3-25-20(24)17-10-23-18-5-4-12(2)6-16(18)19(17)26-11-13-7-14(21)9-15(22)8-13/h4-10,16,18H,3,11H2,1-2H3/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=75.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.372 g/mol  logS: -4.80912  SlogP: 4.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131461  Sterimol/B1: 2.0336  Sterimol/B2: 3.75927  Sterimol/B3: 4.62527
  Sterimol/B4: 12.0902  Sterimol/L: 14.7794 
 
 Surface and Volume Properties
  Accessible surface: 622.23  Positive charged surface: 392.944  Negative charged surface: 229.285  Volume: 329.375
  Hydrophobic surface: 513.708  Hydrophilic surface: 108.522
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.