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ENAMINE-ZINC04596808

 MMsINC code: MMs01550123
Type: Neutral
Formula: C21H19NO6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCc2cc3OCOc3cc2)=O)c1C
InChI:   InChI=1/C21H19NO6/c1-13-18(14(2)28-22-13)11-24-17-6-4-16(5-7-17)21(23)25-10-15-3-8-19-20(9-15)27-12-26-19/h3-9H,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -4.58102  SlogP: 4.48894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765346  Sterimol/B1: 2.17068  Sterimol/B2: 5.10332  Sterimol/B3: 5.25307
  Sterimol/B4: 6.94358  Sterimol/L: 19.8777 
 
 Surface and Volume Properties
  Accessible surface: 671.298  Positive charged surface: 397.678  Negative charged surface: 273.62  Volume: 351.375
  Hydrophobic surface: 538.518  Hydrophilic surface: 132.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.