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CHEMBLOCK-ZINC04311210

 MMsINC code: MMs00547189
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(C)c1ccc(cc1)C\1N(CCCO)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO6/c1-28-16-8-4-14(5-9-16)19-18(21(26)22(27)23(19)12-3-13-24)20(25)15-6-10-17(29-2)11-7-15/h4-11,19,24-25H,3,12-13H2,1-2H3/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.96259  SlogP: 2.6034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079872  Sterimol/B1: 2.1722  Sterimol/B2: 2.36774  Sterimol/B3: 5.56298
  Sterimol/B4: 8.93794  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 654.255  Positive charged surface: 474.068  Negative charged surface: 180.188  Volume: 371.375
  Hydrophobic surface: 489.137  Hydrophilic surface: 165.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00547186
CHEMBLOCK-ZINC04311210