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PUBCHEM-ZINC03810246

 MMsINC code: MMs03076897
Type: Neutral
Formula: C21H28N2O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C21H28N2O6/c1-21(2,3)29-20(27)22-15(13-14-9-6-5-7-10-14)17(24)18(25)23-12-8-11-16(23)19(26)28-4/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,22,27)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -4.00941  SlogP: 1.85547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716378  Sterimol/B1: 2.17734  Sterimol/B2: 3.40616  Sterimol/B3: 3.90764
  Sterimol/B4: 10.8162  Sterimol/L: 16.3275 
 
 Surface and Volume Properties
  Accessible surface: 691.967  Positive charged surface: 477.624  Negative charged surface: 214.343  Volume: 388.75
  Hydrophobic surface: 547.02  Hydrophilic surface: 144.947
 
 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.