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ENAMINE-ZINC06113948

 MMsINC code: MMs01657901
Type: Neutral
Formula: C20H19FN2O5
SMILES:   Fc1cc(OC)ccc1C(OCC(=O)c1cc(n(c1C)-c1noc(c1)C)C)=O
InChI:   InChI=1/C20H19FN2O5/c1-11-7-16(13(3)23(11)19-8-12(2)28-22-19)18(24)10-27-20(25)15-6-5-14(26-4)9-17(15)21/h5-9H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.379 g/mol  logS: -4.27009  SlogP: 3.57796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00929842  Sterimol/B1: 2.36604  Sterimol/B2: 2.77309  Sterimol/B3: 3.14435
  Sterimol/B4: 6.72111  Sterimol/L: 22.7568 
 
 Surface and Volume Properties
  Accessible surface: 658.14  Positive charged surface: 385.379  Negative charged surface: 272.761  Volume: 347.25
  Hydrophobic surface: 551.886  Hydrophilic surface: 106.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.