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ENAMINE-ZINC03139011

 MMsINC code: MMs01291162
Type: Neutral
Formula: C23H20N2O4
SMILES:   Oc1ccc2c(cccc2)c1C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C23H20N2O4/c1-2-29-22(27)19-20(15-9-4-3-5-10-15)24-23(28)25-21(19)18-16-11-7-6-8-14(16)12-13-17(18)26/h3-13,21,26H,2H2,1H3,(H2,24,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -6.12124  SlogP: 3.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17416  Sterimol/B1: 2.47034  Sterimol/B2: 4.0332  Sterimol/B3: 4.16719
  Sterimol/B4: 8.92014  Sterimol/L: 15.1174 
 
 Surface and Volume Properties
  Accessible surface: 586.894  Positive charged surface: 355.966  Negative charged surface: 225.273  Volume: 360.875
  Hydrophobic surface: 448.445  Hydrophilic surface: 138.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.