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ENAMINE-ZINC03414268

 MMsINC code: MMs01427950
Type: Neutral
Formula: C21H21NO8
SMILES:   O1c2cc(NC(=O)COC(=O)CCC(=O)c3cc(OCC)c(O)cc3)ccc2OC1
InChI:   InChI=1/C21H21NO8/c1-2-27-18-9-13(3-5-16(18)24)15(23)6-8-21(26)28-11-20(25)22-14-4-7-17-19(10-14)30-12-29-17/h3-5,7,9-10,24H,2,6,8,11-12H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.398 g/mol  logS: -3.82897  SlogP: 2.6644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00796221  Sterimol/B1: 2.56257  Sterimol/B2: 2.70142  Sterimol/B3: 3.0353
  Sterimol/B4: 7.64534  Sterimol/L: 24.4249 
 
 Surface and Volume Properties
  Accessible surface: 722.02  Positive charged surface: 480.657  Negative charged surface: 241.363  Volume: 371.5
  Hydrophobic surface: 470.245  Hydrophilic surface: 251.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.