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ENAMINE-ZINC03165065

 MMsINC code: MMs01292314
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1c2cc(ccc2OC1)C1N(C(=O)C)C(=O)NC(=C)C1C(OC(C)C)=O
InChI:   InChI=1/C18H20N2O6/c1-9(2)26-17(22)15-10(3)19-18(23)20(11(4)21)16(15)12-5-6-13-14(7-12)25-8-24-13/h5-7,9,15-16H,3,8H2,1-2,4H3,(H,19,23)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.1457  SlogP: 2.2051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179549  Sterimol/B1: 2.37539  Sterimol/B2: 2.51934  Sterimol/B3: 5.7741
  Sterimol/B4: 7.48512  Sterimol/L: 15.8932 
 
 Surface and Volume Properties
  Accessible surface: 581.632  Positive charged surface: 372.299  Negative charged surface: 209.333  Volume: 325.125
  Hydrophobic surface: 359.344  Hydrophilic surface: 222.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.