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ENAMINE-ZINC07001023

MMsINC code: MMs01718044

Type: Neutral
Formula: C21H21NO5
SMILES:   o1c2c(nc1/C(=C/c1cc(OCCC)c(OC)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C21H21NO5/c1-3-10-26-19-12-14(8-9-18(19)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-17(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.61108  SlogP: 4.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287625  Sterimol/B1: 2.02547  Sterimol/B2: 2.93982  Sterimol/B3: 3.34075
  Sterimol/B4: 10.5819  Sterimol/L: 17.2197 
 
 Surface and Volume Properties
  Accessible surface: 659.954  Positive charged surface: 439.862  Negative charged surface: 220.092  Volume: 348.625
  Hydrophobic surface: 508.208  Hydrophilic surface: 151.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01718045
ENAMINE-ZINC07001023