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ENAMINE-ZINC07056222

 MMsINC code: MMs01721132
Type: Neutral
Formula: C19H20N2O5
SMILES:   O=C1N(C(C(=O)Nc2ccc(cc2)C(OC)=O)C)C(=O)C2C1CC=CC2
InChI:   InChI=1/C19H20N2O5/c1-11(21-17(23)14-5-3-4-6-15(14)18(21)24)16(22)20-13-9-7-12(8-10-13)19(25)26-2/h3-4,7-11,14-15H,5-6H2,1-2H3,(H,20,22)/t11-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.378 g/mol  logS: -2.8301  SlogP: 1.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575858  Sterimol/B1: 2.2173  Sterimol/B2: 2.24386  Sterimol/B3: 5.33973
  Sterimol/B4: 7.55392  Sterimol/L: 18.0331 
 
 Surface and Volume Properties
  Accessible surface: 607.242  Positive charged surface: 391.47  Negative charged surface: 215.772  Volume: 329.75
  Hydrophobic surface: 427.221  Hydrophilic surface: 180.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.