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ENAMINE-ZINC05556915

 MMsINC code: MMs01621256
Type: Neutral
Formula: C18H17NO4
SMILES:   O1CCOc2c1cc(NC(=O)\C=C\c1ccc(OC)cc1)cc2
InChI:   InChI=1/C18H17NO4/c1-21-15-6-2-13(3-7-15)4-9-18(20)19-14-5-8-16-17(12-14)23-11-10-22-16/h2-9,12H,10-11H2,1H3,(H,19,20)/b9-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.337 g/mol  logS: -4.16067  SlogP: 3.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129798  Sterimol/B1: 2.57158  Sterimol/B2: 3.20996  Sterimol/B3: 3.70894
  Sterimol/B4: 5.10434  Sterimol/L: 20.2853 
 
 Surface and Volume Properties
  Accessible surface: 579.18  Positive charged surface: 389.321  Negative charged surface: 189.859  Volume: 296.375
  Hydrophobic surface: 501.263  Hydrophilic surface: 77.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.