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MAYBRIDGE-ZINC01044433

 MMsINC code: MMs02155549
Type: Neutral
Formula: C28H31NO4
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CO
InChI:   InChI=1/C28H31NO4/c1-28(2,3)33-21-14-12-19(13-15-21)16-20(17-30)29-27(31)32-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,20,26,30H,16-18H2,1-3H3,(H,29,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.559 g/mol  logS: -6.75148  SlogP: 5.30597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883034  Sterimol/B1: 2.24985  Sterimol/B2: 3.95895  Sterimol/B3: 6.0756
  Sterimol/B4: 9.91798  Sterimol/L: 18.2102 
 
 Surface and Volume Properties
  Accessible surface: 759.63  Positive charged surface: 477.609  Negative charged surface: 273.298  Volume: 445.625
  Hydrophobic surface: 616.692  Hydrophilic surface: 142.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.