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PUBCHEM-ZINC06382287

 MMsINC code: MMs03696999
Type: Tautomer
Formula: C23H25NO5
SMILES:   Oc1ccc(cc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1cc(ccc1C)C
InChI:   InChI=1/C23H25NO5/c1-14-5-6-15(2)18(13-14)21(26)19-20(16-7-9-17(25)10-8-16)24(11-4-12-29-3)23(28)22(19)27/h5-10,13,20,25-26H,4,11-12H2,1-3H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.7929  SlogP: 3.56274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243866  Sterimol/B1: 3.75977  Sterimol/B2: 5.81826  Sterimol/B3: 6.1151
  Sterimol/B4: 6.27405  Sterimol/L: 16.4271 
 
 Surface and Volume Properties
  Accessible surface: 636.754  Positive charged surface: 419.067  Negative charged surface: 217.686  Volume: 380.125
  Hydrophobic surface: 466.302  Hydrophilic surface: 170.452
 
 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:


MMs03696998
PUBCHEM-ZINC06382287