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PUBCHEM-ZINC03801302

 MMsINC code: MMs03076687
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(Cc1ccccc1)c1cc(ccc1)CC1C(=O)N(COCCO)C(=O)NC1=O
InChI:   InChI=1/C21H22N2O6/c24-9-10-28-14-23-20(26)18(19(25)22-21(23)27)12-16-7-4-8-17(11-16)29-13-15-5-2-1-3-6-15/h1-8,11,18,24H,9-10,12-14H2,(H,22,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -3.47153  SlogP: 1.73547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904225  Sterimol/B1: 2.6708  Sterimol/B2: 4.22363  Sterimol/B3: 4.4654
  Sterimol/B4: 8.58562  Sterimol/L: 17.9006 
 
 Surface and Volume Properties
  Accessible surface: 679.519  Positive charged surface: 427.838  Negative charged surface: 251.681  Volume: 366.5
  Hydrophobic surface: 482.719  Hydrophilic surface: 196.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.