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CHEMBRIDGE-ZINC02882888

 MMsINC code: MMs00734612
Type: Neutral
Formula: C26H23NO4
SMILES:   O1c2c(C=C(c3ccc(NC(=O)c4ccc(OCCC)cc4)cc3C)C1=O)cccc2
InChI:   InChI=1/C26H23NO4/c1-3-14-30-21-11-8-18(9-12-21)25(28)27-20-10-13-22(17(2)15-20)23-16-19-6-4-5-7-24(19)31-26(23)29/h4-13,15-16H,3,14H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -7.57176  SlogP: 5.49572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199637  Sterimol/B1: 2.07403  Sterimol/B2: 3.43657  Sterimol/B3: 3.5707
  Sterimol/B4: 6.23903  Sterimol/L: 24.798 
 
 Surface and Volume Properties
  Accessible surface: 730.036  Positive charged surface: 433.491  Negative charged surface: 296.545  Volume: 402.625
  Hydrophobic surface: 612.117  Hydrophilic surface: 117.919
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.