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ENAMINE-ZINC03551544

 MMsINC code: MMs01503767
Type: Neutral
Formula: C20H17NO6
SMILES:   o1nc(C)c(COc2cc(ccc2)C(Oc2cc3OCOc3cc2)=O)c1C
InChI:   InChI=1/C20H17NO6/c1-12-17(13(2)27-21-12)10-23-15-5-3-4-14(8-15)20(22)26-16-6-7-18-19(9-16)25-11-24-18/h3-9H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -4.54545  SlogP: 4.08474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704022  Sterimol/B1: 2.19193  Sterimol/B2: 3.25686  Sterimol/B3: 5.76885
  Sterimol/B4: 7.02497  Sterimol/L: 19.1557 
 
 Surface and Volume Properties
  Accessible surface: 640.409  Positive charged surface: 369.015  Negative charged surface: 271.394  Volume: 333.875
  Hydrophobic surface: 519.645  Hydrophilic surface: 120.764
 
 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.