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ENAMINE-ZINC01508678

 MMsINC code: MMs01242177
Type: Neutral
Formula: C15H14N2O4
SMILES:   O1c2c(cc(CC)c(OC)c2)C(=O)C(c2nocc2)=C1N
InChI:   InChI=1/C15H14N2O4/c1-3-8-6-9-12(7-11(8)19-2)21-15(16)13(14(9)18)10-4-5-20-17-10/h4-7H,3,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.287 g/mol  logS: -3.83074  SlogP: 2.14817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308434  Sterimol/B1: 2.06207  Sterimol/B2: 2.1867  Sterimol/B3: 3.52147
  Sterimol/B4: 6.92883  Sterimol/L: 14.6992 
 
 Surface and Volume Properties
  Accessible surface: 503.618  Positive charged surface: 320.751  Negative charged surface: 182.867  Volume: 257.25
  Hydrophobic surface: 375.263  Hydrophilic surface: 128.355
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.