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NCID-ZINC05662906

 MMsINC code: MMs02483879
Type: Neutral
Formula: C25H26N2O8
SMILES:   O1C(=C(N(C(C(=O)NC(C(OCC)=O)C(OCC)=O)CO)C1=O)c1ccccc1)c1cccc
c1
InChI:   InChI=1/C25H26N2O8/c1-3-33-23(30)19(24(31)34-4-2)26-22(29)18(15-28)27-20(16-11-7-5-8-12-16)21(35-25(27)32)17-13-9-6-10-14-17/h5-14,18-19,28H,3-4,15H2,1-2H3,(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.489 g/mol  logS: -5.8165  SlogP: 1.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123697  Sterimol/B1: 2.48115  Sterimol/B2: 4.50642  Sterimol/B3: 6.29956
  Sterimol/B4: 9.59622  Sterimol/L: 20.3696 
 
 Surface and Volume Properties
  Accessible surface: 778.064  Positive charged surface: 500.207  Negative charged surface: 277.856  Volume: 440.875
  Hydrophobic surface: 560.918  Hydrophilic surface: 217.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.