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CHEMBRIDGE-ZINC04820036

 MMsINC code: MMs00792035
Type: Tautomer
Formula: C22H23NO5
SMILES:   Oc1cc(ccc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H23NO5/c1-14-7-9-15(10-8-14)20(25)18-19(16-5-3-6-17(24)13-16)23(11-4-12-28-2)22(27)21(18)26/h3,5-10,13,19,24-25H,4,11-12H2,1-2H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.31898  SlogP: 3.25432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0731075  Sterimol/B1: 3.11731  Sterimol/B2: 4.18695  Sterimol/B3: 4.64399
  Sterimol/B4: 7.30176  Sterimol/L: 18.389 
 
 Surface and Volume Properties
  Accessible surface: 646.907  Positive charged surface: 426.457  Negative charged surface: 220.45  Volume: 362.75
  Hydrophobic surface: 500.691  Hydrophilic surface: 146.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00792032
CHEMBRIDGE-ZINC04820036