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IBS-ZINC02203041

MMsINC code: MMs01801364

Type: Neutral
Formula: C22H23NO6
SMILES:   O(C)c1ccccc1C(Oc1cc2c(n(C)c(C)c2C(OCCOC)=O)cc1)=O
InChI:   InChI=1/C22H23NO6/c1-14-20(22(25)28-12-11-26-3)17-13-15(9-10-18(17)23(14)2)29-21(24)16-7-5-6-8-19(16)27-4/h5-10,13H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.57099  SlogP: 3.87692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118076  Sterimol/B1: 3.98363  Sterimol/B2: 4.59192  Sterimol/B3: 5.81062
  Sterimol/B4: 8.43267  Sterimol/L: 17.5274 
 
 Surface and Volume Properties
  Accessible surface: 716.872  Positive charged surface: 510.766  Negative charged surface: 200.239  Volume: 381
  Hydrophobic surface: 642.325  Hydrophilic surface: 74.547
 
 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.