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BACHEM-ZINC04899650

 MMsINC code: MMs00485156
Type: Neutral
Formula: C20H30N2O6
SMILES:   O(Cc1ccccc1)C(=O)NCCCCC(N(C(OC(C)(C)C)=O)C)C(O)=O
InChI:   InChI=1/C20H30N2O6/c1-20(2,3)28-19(26)22(4)16(17(23)24)12-8-9-13-21-18(25)27-14-15-10-6-5-7-11-15/h5-7,10-11,16H,8-9,12-14H2,1-4H3,(H,21,25)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.468 g/mol  logS: -3.33401  SlogP: 3.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460453  Sterimol/B1: 2.63732  Sterimol/B2: 3.78535  Sterimol/B3: 4.85592
  Sterimol/B4: 8.45649  Sterimol/L: 21.0103 
 
 Surface and Volume Properties
  Accessible surface: 733.562  Positive charged surface: 502.552  Negative charged surface: 231.01  Volume: 387.5
  Hydrophobic surface: 513.278  Hydrophilic surface: 220.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00485157
BACHEM-ZINC04899650