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PUBCHEM-ZINC02086331

 MMsINC code: MMs02871413
Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC(CNC(=O)c1cc(OC)cc(OC)c1)C
InChI:   InChI=1/C21H26N2O6/c1-13(23-21(25)15-8-18(28-4)11-19(9-15)29-5)12-22-20(24)14-6-16(26-2)10-17(7-14)27-3/h6-11,13H,12H2,1-5H3,(H,22,24)(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.00021  SlogP: 2.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104037  Sterimol/B1: 2.37547  Sterimol/B2: 3.85812  Sterimol/B3: 5.26062
  Sterimol/B4: 10.4087  Sterimol/L: 18.2762 
 
 Surface and Volume Properties
  Accessible surface: 719.373  Positive charged surface: 540.556  Negative charged surface: 178.817  Volume: 383.125
  Hydrophobic surface: 586.486  Hydrophilic surface: 132.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.