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NCID-ZINC01660839

 MMsINC code: MMs02298057
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CC(NC(=O)c1ccccc1)C(OC)=O
InChI:   InChI=1/C20H28N2O5/c1-20(2,3)27-19(25)22-12-8-11-15(22)13-16(18(24)26-4)21-17(23)14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,21,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.81836  SlogP: 2.7476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220745  Sterimol/B1: 2.7197  Sterimol/B2: 5.93484  Sterimol/B3: 7.47929
  Sterimol/B4: 7.63036  Sterimol/L: 16.4006 
 
 Surface and Volume Properties
  Accessible surface: 678.954  Positive charged surface: 470.645  Negative charged surface: 208.308  Volume: 371.75
  Hydrophobic surface: 556.458  Hydrophilic surface: 122.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.