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ENAMINE-ZINC01790929

 MMsINC code: MMs01244350
Type: Neutral
Formula: C21H21NO5
SMILES:   O=C1N(CCCOC)C(=O)c2c1cc(cc2)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C21H21NO5/c1-14-4-6-15(7-5-14)13-27-21(25)16-8-9-17-18(12-16)20(24)22(19(17)23)10-3-11-26-2/h4-9,12H,3,10-11,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.90269  SlogP: 3.25092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302937  Sterimol/B1: 2.29497  Sterimol/B2: 3.48481  Sterimol/B3: 3.7249
  Sterimol/B4: 6.17568  Sterimol/L: 22.8459 
 
 Surface and Volume Properties
  Accessible surface: 681.343  Positive charged surface: 438.595  Negative charged surface: 242.748  Volume: 351.125
  Hydrophobic surface: 552.162  Hydrophilic surface: 129.181
 
 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.