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AURORAFEINCHEMIE-ZINC06602083

 MMsINC code: MMs00477116
Type: Neutral
Formula: C20H26N2O6
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(=O)NC(C(CC)C)C(O)=O)c1C
InChI:   InChI=1/C20H26N2O6/c1-6-11(2)18(20(24)25)21-19(23)14-7-8-16(17(9-14)26-5)27-10-15-12(3)22-28-13(15)4/h7-9,11,18H,6,10H2,1-5H3,(H,21,23)(H,24,25)/t11-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -3.91461  SlogP: 3.37454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812334  Sterimol/B1: 2.49815  Sterimol/B2: 3.37069  Sterimol/B3: 5.66237
  Sterimol/B4: 8.05217  Sterimol/L: 19.2918 
 
 Surface and Volume Properties
  Accessible surface: 685.802  Positive charged surface: 435.746  Negative charged surface: 250.057  Volume: 369.875
  Hydrophobic surface: 502.905  Hydrophilic surface: 182.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00477117
AURORAFEINCHEMIE-ZINC06602083