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IBS-ZINC05450989

 MMsINC code: MMs01947740
Type: Neutral
Formula: C23H19NO4
SMILES:   o1ncc(-c2ccccc2OC)c1-c1ccc(OCc2ccccc2)cc1O
InChI:   InChI=1/C23H19NO4/c1-26-22-10-6-5-9-18(22)20-14-24-28-23(20)19-12-11-17(13-21(19)25)27-15-16-7-3-2-4-8-16/h2-14,25H,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -6.3595  SlogP: 5.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114507  Sterimol/B1: 2.3645  Sterimol/B2: 4.17394  Sterimol/B3: 6.95376
  Sterimol/B4: 7.3778  Sterimol/L: 17.4741 
 
 Surface and Volume Properties
  Accessible surface: 638.219  Positive charged surface: 405.179  Negative charged surface: 233.04  Volume: 354.125
  Hydrophobic surface: 557.002  Hydrophilic surface: 81.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.