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PUBCHEM-ZINC01662841

MMsINC code: MMs02818319

Type: Neutral
Formula: C26H21NO4
SMILES:   Oc1ccc2n(c3c(c2c1C(OC)=O)Cc1c(cccc1)C3=O)CCc1ccccc1
InChI:   InChI=1/C26H21NO4/c1-31-26(30)23-21(28)12-11-20-22(23)19-15-17-9-5-6-10-18(17)25(29)24(19)27(20)14-13-16-7-3-2-4-8-16/h2-12,28H,13-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -5.8011  SlogP: 4.77774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032404  Sterimol/B1: 2.51058  Sterimol/B2: 3.96347  Sterimol/B3: 4.98838
  Sterimol/B4: 9.10851  Sterimol/L: 17.3928 
 
 Surface and Volume Properties
  Accessible surface: 660.585  Positive charged surface: 383.535  Negative charged surface: 272.435  Volume: 392.5
  Hydrophobic surface: 559.421  Hydrophilic surface: 101.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.