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ENAMINE-ZINC05391369

 MMsINC code: MMs01608862
Type: Neutral
Formula: C20H19NO5
SMILES:   O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1c(noc1C)CC
InChI:   InChI=1/C20H19NO5/c1-3-16-19(11(2)26-21-16)20(23)24-10-14-9-18(22)25-17-8-13-6-4-5-12(13)7-15(14)17/h7-9H,3-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -5.79258  SlogP: 3.19343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11304  Sterimol/B1: 2.57972  Sterimol/B2: 2.61426  Sterimol/B3: 6.11695
  Sterimol/B4: 7.20823  Sterimol/L: 16.6729 
 
 Surface and Volume Properties
  Accessible surface: 612.431  Positive charged surface: 357.725  Negative charged surface: 254.706  Volume: 328.5
  Hydrophobic surface: 471.446  Hydrophilic surface: 140.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.