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MAYBRIDGE-ZINC01032790

 MMsINC code: MMs02149971
Type: Neutral
Formula: C21H22N2O5
SMILES:   o1nc(-c2ccccc2)c(C(=O)NCC(O)COc2ccc(OC)cc2)c1C
InChI:   InChI=1/C21H22N2O5/c1-14-19(20(23-28-14)15-6-4-3-5-7-15)21(25)22-12-16(24)13-27-18-10-8-17(26-2)9-11-18/h3-11,16,24H,12-13H2,1-2H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.57849  SlogP: 2.82832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472777  Sterimol/B1: 2.12961  Sterimol/B2: 3.43441  Sterimol/B3: 4.82237
  Sterimol/B4: 10.3756  Sterimol/L: 19.4994 
 
 Surface and Volume Properties
  Accessible surface: 681.564  Positive charged surface: 404.41  Negative charged surface: 277.153  Volume: 363.5
  Hydrophobic surface: 560.107  Hydrophilic surface: 121.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.