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CHEMSTAR-ZINC04017002

 MMsINC code: MMs01087837
Type: Neutral
Formula: C25H32N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)COCc1ccccc1)C
InChI:   InChI=1/C25H32N2O6/c1-18(23(29)32-16-20-13-9-6-10-14-20)26-22(28)21(27-24(30)33-25(2,3)4)17-31-15-19-11-7-5-8-12-19/h5-14,18,21H,15-17H2,1-4H3,(H,26,28)(H,27,30)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.539 g/mol  logS: -5.40795  SlogP: 3.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427402  Sterimol/B1: 1.98224  Sterimol/B2: 5.20709  Sterimol/B3: 7.05419
  Sterimol/B4: 7.44484  Sterimol/L: 21.9903 
 
 Surface and Volume Properties
  Accessible surface: 825.135  Positive charged surface: 529.355  Negative charged surface: 295.78  Volume: 450.625
  Hydrophobic surface: 645.565  Hydrophilic surface: 179.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.