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ENAMINE-ZINC01508603

 MMsINC code: MMs01242171
Type: Neutral
Formula: C22H21NO4
SMILES:   o1c2c(cc1-c1c(onc1C)-c1cc(CCC)c(OC)cc1O)cccc2
InChI:   InChI=1/C22H21NO4/c1-4-7-14-10-16(17(24)12-19(14)25-3)22-21(13(2)23-27-22)20-11-15-8-5-6-9-18(15)26-20/h5-6,8-12,24H,4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.413 g/mol  logS: -7.45965  SlogP: 5.72989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230441  Sterimol/B1: 2.37994  Sterimol/B2: 3.17684  Sterimol/B3: 7.17094
  Sterimol/B4: 8.8612  Sterimol/L: 13.5432 
 
 Surface and Volume Properties
  Accessible surface: 640.404  Positive charged surface: 420.586  Negative charged surface: 217.236  Volume: 353.25
  Hydrophobic surface: 538.562  Hydrophilic surface: 101.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.