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ENAMINE-ZINC04524373

 MMsINC code: MMs01545788
Type: Neutral
Formula: C22H23NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCCOc2ccc(cc2)C)=O)c1C
InChI:   InChI=1/C22H23NO5/c1-15-7-9-19(10-8-15)25-11-12-26-22(24)18-5-4-6-20(13-18)27-14-21-16(2)23-28-17(21)3/h4-10,13H,11-12,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.17666  SlogP: 4.68106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424106  Sterimol/B1: 3.09718  Sterimol/B2: 3.34121  Sterimol/B3: 5.02863
  Sterimol/B4: 5.85372  Sterimol/L: 22.0897 
 
 Surface and Volume Properties
  Accessible surface: 720.857  Positive charged surface: 424.075  Negative charged surface: 296.782  Volume: 371.875
  Hydrophobic surface: 645.184  Hydrophilic surface: 75.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.