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ENAMINE-ZINC02640545

 MMsINC code: MMs01268768
Type: Neutral
Formula: C21H20FNO5
SMILES:   Fc1ccc(OCCOC(=O)c2cc(OCc3c(noc3C)C)ccc2)cc1
InChI:   InChI=1/C21H20FNO5/c1-14-20(15(2)28-23-14)13-27-19-5-3-4-16(12-19)21(24)26-11-10-25-18-8-6-17(22)7-9-18/h3-9,12H,10-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.391 g/mol  logS: -4.99772  SlogP: 4.51174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472441  Sterimol/B1: 2.33296  Sterimol/B2: 2.48236  Sterimol/B3: 5.678
  Sterimol/B4: 6.55581  Sterimol/L: 21.157 
 
 Surface and Volume Properties
  Accessible surface: 688.458  Positive charged surface: 388.652  Negative charged surface: 299.806  Volume: 358.375
  Hydrophobic surface: 612.016  Hydrophilic surface: 76.442
 
 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.