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ENAMINE-ZINC03518307

 MMsINC code: MMs01487479
Type: Neutral
Formula: C21H20FNO5
SMILES:   Fc1cc(ccc1OC)COC(=O)c1ccc(OCc2c(noc2C)C)cc1
InChI:   InChI=1/C21H20FNO5/c1-13-18(14(2)28-23-13)12-26-17-7-5-16(6-8-17)21(24)27-11-15-4-9-20(25-3)19(22)10-15/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.391 g/mol  logS: -4.97128  SlogP: 4.90794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748011  Sterimol/B1: 2.17491  Sterimol/B2: 3.30141  Sterimol/B3: 7.09442
  Sterimol/B4: 7.09636  Sterimol/L: 19.6563 
 
 Surface and Volume Properties
  Accessible surface: 682.497  Positive charged surface: 403.82  Negative charged surface: 278.677  Volume: 356.75
  Hydrophobic surface: 595.446  Hydrophilic surface: 87.051
 
 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.