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ENAMINE-ZINC02664494

 MMsINC code: MMs01284382
Type: Neutral
Formula: C23H21NO7
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2cc3OCCOc3cc2)=O)c1C
InChI:   InChI=1/C23H21NO7/c1-14-19(15(2)31-24-14)12-29-18-6-3-16(4-7-18)23(26)30-13-20(25)17-5-8-21-22(11-17)28-10-9-27-21/h3-8,11H,9-10,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.421 g/mol  logS: -5.20687  SlogP: 3.94774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355186  Sterimol/B1: 2.08793  Sterimol/B2: 3.43079  Sterimol/B3: 6.02767
  Sterimol/B4: 7.18061  Sterimol/L: 23.4046 
 
 Surface and Volume Properties
  Accessible surface: 722.913  Positive charged surface: 435.162  Negative charged surface: 287.751  Volume: 386.5
  Hydrophobic surface: 592.122  Hydrophilic surface: 130.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.