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MAYBRIDGE-ZINC01048821

 MMsINC code: MMs02157669
Type: Neutral
Formula: C22H21NO5
SMILES:   o1nc(-c2ccccc2)c(C(Oc2ccc(cc2OC)CCC(=O)C)=O)c1C
InChI:   InChI=1/C22H21NO5/c1-14(24)9-10-16-11-12-18(19(13-16)26-3)27-22(25)20-15(2)28-23-21(20)17-7-5-4-6-8-17/h4-8,11-13H,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -5.1599  SlogP: 4.39939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0281059  Sterimol/B1: 2.29455  Sterimol/B2: 3.10789  Sterimol/B3: 3.40709
  Sterimol/B4: 10.1911  Sterimol/L: 18.0794 
 
 Surface and Volume Properties
  Accessible surface: 653.303  Positive charged surface: 374.06  Negative charged surface: 279.243  Volume: 363.125
  Hydrophobic surface: 554.349  Hydrophilic surface: 98.954
 
 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.