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CHEMBRIDGE-ZINC00958142

 MMsINC code: MMs00648840
Type: Neutral
Formula: C28H27NO5
SMILES:   O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(=O)Nc1ccccc1C(C)C)cc2
InChI:   InChI=1/C28H27NO5/c1-17(2)21-7-5-6-8-23(21)29-27(30)16-32-20-11-12-22-25(14-20)33-15-26(28(22)31)34-24-13-18(3)9-10-19(24)4/h5-15,17H,16H2,1-4H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.526 g/mol  logS: -8.17264  SlogP: 5.93984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337217  Sterimol/B1: 2.52735  Sterimol/B2: 3.58491  Sterimol/B3: 5.89521
  Sterimol/B4: 6.46597  Sterimol/L: 22.7935 
 
 Surface and Volume Properties
  Accessible surface: 785.851  Positive charged surface: 465.78  Negative charged surface: 320.071  Volume: 442
  Hydrophobic surface: 660.614  Hydrophilic surface: 125.237
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.