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ENAMINE-ZINC03439067

MMsINC code: MMs01442829

Type: Neutral
Formula: C20H17NO5
SMILES:   O(C)c1cc(NC(=O)COC(=O)c2ccc3c(cccc3)c2O)ccc1
InChI:   InChI=1/C20H17NO5/c1-25-15-7-4-6-14(11-15)21-18(22)12-26-20(24)17-10-9-13-5-2-3-8-16(13)19(17)23/h2-11,23H,12H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -5.32935  SlogP: 3.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112862  Sterimol/B1: 1.98637  Sterimol/B2: 3.80396  Sterimol/B3: 4.18403
  Sterimol/B4: 4.49089  Sterimol/L: 21.424 
 
 Surface and Volume Properties
  Accessible surface: 622.478  Positive charged surface: 386.546  Negative charged surface: 224.773  Volume: 324.875
  Hydrophobic surface: 497.585  Hydrophilic surface: 124.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.