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NCID-ZINC01579891

 MMsINC code: MMs02237615
Type: Neutral
Formula: C18H26N2O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C18H26N2O6/c1-18(2,3)26-17(24)20-13(10-12-8-6-5-7-9-12)15(22)19-14(11-21)16(23)25-4/h5-9,13-14,21H,10-11H2,1-4H3,(H,19,22)(H,20,24)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.414 g/mol  logS: -3.02913  SlogP: 0.77247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708729  Sterimol/B1: 2.63766  Sterimol/B2: 2.96416  Sterimol/B3: 4.86365
  Sterimol/B4: 7.34087  Sterimol/L: 17.7069 
 
 Surface and Volume Properties
  Accessible surface: 626.638  Positive charged surface: 445.287  Negative charged surface: 181.351  Volume: 349
  Hydrophobic surface: 441.456  Hydrophilic surface: 185.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.