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IFLAB-ZINC04497561

 MMsINC code: MMs02055422
Type: Neutral
Formula: C20H18N2O6
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3cc4OCOc4cc3)CC1=O)cc2
InChI:   InChI=1/C20H18N2O6/c23-19-8-13(21-20(24)12-1-3-16-17(7-12)28-11-27-16)10-22(19)14-2-4-15-18(9-14)26-6-5-25-15/h1-4,7,9,13H,5-6,8,10-11H2,(H,21,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.65691  SlogP: 1.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572698  Sterimol/B1: 3.55788  Sterimol/B2: 4.07194  Sterimol/B3: 4.24406
  Sterimol/B4: 6.27427  Sterimol/L: 19.2936 
 
 Surface and Volume Properties
  Accessible surface: 620.624  Positive charged surface: 419.196  Negative charged surface: 201.428  Volume: 337.875
  Hydrophobic surface: 475.915  Hydrophilic surface: 144.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.