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PUBCHEM-ZINC04536035

 MMsINC code: MMs03131121
Type: Neutral
Formula: C24H26N2O6
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C1N(CCC1)C(=O)C(OC)=O)Cc1ccccc1
InChI:   InChI=1/C24H26N2O6/c1-31-24(30)22(28)26-14-8-13-20(26)21(27)25-19(15-17-9-4-2-5-10-17)23(29)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,27)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.48 g/mol  logS: -4.79568  SlogP: 1.88767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128193  Sterimol/B1: 2.52847  Sterimol/B2: 4.41652  Sterimol/B3: 5.79758
  Sterimol/B4: 8.97127  Sterimol/L: 19.1812 
 
 Surface and Volume Properties
  Accessible surface: 730.775  Positive charged surface: 473.743  Negative charged surface: 257.032  Volume: 417.5
  Hydrophobic surface: 607.437  Hydrophilic surface: 123.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.