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PUBCHEM-ZINC06694648

 MMsINC code: MMs03842753
Type: Tautomer
Formula: C26H23NO4
SMILES:   Oc1cc(ccc1)C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\CCc1ccccc1
InChI:   InChI=1/C26H23NO4/c28-21-13-7-12-20(16-21)24-23(22(29)15-14-18-8-3-1-4-9-18)25(30)26(31)27(24)17-19-10-5-2-6-11-19/h1-13,16,24,28-29H,14-15,17H2/b23-22-/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.21194  SlogP: 4.85157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.306445  Sterimol/B1: 3.83442  Sterimol/B2: 4.78727  Sterimol/B3: 6.20754
  Sterimol/B4: 8.56895  Sterimol/L: 15.8077 
 
 Surface and Volume Properties
  Accessible surface: 666.123  Positive charged surface: 365.472  Negative charged surface: 300.651  Volume: 401.375
  Hydrophobic surface: 510.804  Hydrophilic surface: 155.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03842750
PUBCHEM-ZINC06694648