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ENAMINE-ZINC03537256

 MMsINC code: MMs01496770
Type: Neutral
Formula: C21H19NO5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C21H19NO5/c1-2-3-11-22-19(24)16-10-9-15(12-17(16)20(22)25)21(26)27-13-18(23)14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.45991  SlogP: 3.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184623  Sterimol/B1: 2.13451  Sterimol/B2: 3.44249  Sterimol/B3: 4.70177
  Sterimol/B4: 5.08144  Sterimol/L: 22.8106 
 
 Surface and Volume Properties
  Accessible surface: 650.94  Positive charged surface: 377.334  Negative charged surface: 273.607  Volume: 342.625
  Hydrophobic surface: 474.287  Hydrophilic surface: 176.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.