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IBS-ZINC06670257

 MMsINC code: MMs01965665
Type: Neutral
Formula: C18H17NO5
SMILES:   o1nc(C)c(c1-c1ccc(O)cc1O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H17NO5/c1-10-17(11-4-7-15(22-2)16(8-11)23-3)18(24-19-10)13-6-5-12(20)9-14(13)21/h4-9,20-21H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -4.54304  SlogP: 3.74542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186034  Sterimol/B1: 2.28857  Sterimol/B2: 2.32221  Sterimol/B3: 5.96207
  Sterimol/B4: 9.22132  Sterimol/L: 13.0206 
 
 Surface and Volume Properties
  Accessible surface: 560.476  Positive charged surface: 391.621  Negative charged surface: 168.855  Volume: 301.25
  Hydrophobic surface: 422.097  Hydrophilic surface: 138.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.