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CHEMBLOCK-ZINC01422796

 MMsINC code: MMs00519323
Type: Neutral
Formula: C24H23NO5
SMILES:   O1C(C(O)(N(Cc2ccccc2)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H23NO5/c1-28-20-12-8-18(9-13-20)22-24(27,19-10-14-21(29-2)15-11-19)25(23(26)30-22)16-17-6-4-3-5-7-17/h3-15,22,27H,16H2,1-2H3/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -5.14066  SlogP: 4.916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14677  Sterimol/B1: 3.057  Sterimol/B2: 3.38421  Sterimol/B3: 5.05607
  Sterimol/B4: 7.47719  Sterimol/L: 17.5231 
 
 Surface and Volume Properties
  Accessible surface: 621.634  Positive charged surface: 413.938  Negative charged surface: 207.696  Volume: 386.125
  Hydrophobic surface: 528.243  Hydrophilic surface: 93.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.