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CHEMBRIDGE-ZINC01142194

 MMsINC code: MMs00670259
Type: Tautomer
Formula: C26H23NO4
SMILES:   Oc1ccc(cc1)C\1N(CCc2ccccc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C26H23NO4/c1-17-7-9-20(10-8-17)24(29)22-23(19-11-13-21(28)14-12-19)27(26(31)25(22)30)16-15-18-5-3-2-4-6-18/h2-14,23,28-29H,15-16H2,1H3/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.80394  SlogP: 4.46049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590968  Sterimol/B1: 3.3136  Sterimol/B2: 3.81028  Sterimol/B3: 4.40506
  Sterimol/B4: 7.49599  Sterimol/L: 19.5961 
 
 Surface and Volume Properties
  Accessible surface: 675.171  Positive charged surface: 382.567  Negative charged surface: 292.604  Volume: 397.25
  Hydrophobic surface: 537.543  Hydrophilic surface: 137.628
 
 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:


MMs00670256
CHEMBRIDGE-ZINC01142194