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ENAMINE-ZINC06999701

 MMsINC code: MMs01717757
Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H26N2O6/c1-13-9-20(2,3)12-21(10-13)18(26)23(19(27)22-21)11-16(24)29-15-7-5-14(6-8-15)17(25)28-4/h5-8,13H,9-12H2,1-4H3,(H,22,27)/t13-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -5.57352  SlogP: 2.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756905  Sterimol/B1: 2.63785  Sterimol/B2: 5.0418  Sterimol/B3: 5.10291
  Sterimol/B4: 5.64121  Sterimol/L: 19.0336 
 
 Surface and Volume Properties
  Accessible surface: 667.035  Positive charged surface: 453.653  Negative charged surface: 213.383  Volume: 377.125
  Hydrophobic surface: 462.285  Hydrophilic surface: 204.75
 
 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.