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CHEMBRIDGE-ZINC00992895

 MMsINC code: MMs00650520
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C(C(=O)c1cc(C)c(cc1)C)c1ccccc1)C(=O)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C26H25NO4/c1-4-23(28)27-22-14-12-20(13-15-22)26(30)31-25(19-8-6-5-7-9-19)24(29)21-11-10-17(2)18(3)16-21/h5-16,25H,4H2,1-3H3,(H,27,28)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.99282  SlogP: 5.52844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633874  Sterimol/B1: 3.05795  Sterimol/B2: 3.89084  Sterimol/B3: 5.00981
  Sterimol/B4: 9.01983  Sterimol/L: 21.0341 
 
 Surface and Volume Properties
  Accessible surface: 737.777  Positive charged surface: 430.93  Negative charged surface: 306.847  Volume: 412.5
  Hydrophobic surface: 613.809  Hydrophilic surface: 123.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.