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ENAMINE-ZINC05262434

 MMsINC code: MMs01603784
Type: Neutral
Formula: C22H21NO5
SMILES:   O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C22H21NO5/c1-2-8-17(15-9-4-3-5-10-15)23-21(25)14-27-22(26)20-13-18(24)16-11-6-7-12-19(16)28-20/h3-7,9-13,17H,2,8,14H2,1H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -6.17343  SlogP: 3.4419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635471  Sterimol/B1: 2.16783  Sterimol/B2: 2.4362  Sterimol/B3: 6.2715
  Sterimol/B4: 7.97591  Sterimol/L: 19.7345 
 
 Surface and Volume Properties
  Accessible surface: 683.421  Positive charged surface: 398.764  Negative charged surface: 284.657  Volume: 360.375
  Hydrophobic surface: 546.536  Hydrophilic surface: 136.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.