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IBS-ZINC00136972

 MMsINC code: MMs01730605
Type: Neutral
Formula: C19H17NO5
SMILES:   o1nc(C)c(c1-c1ccc(O)cc1O)-c1cc2OCCCOc2cc1
InChI:   InChI=1/C19H17NO5/c1-11-18(12-3-6-16-17(9-12)24-8-2-7-23-16)19(25-20-11)14-5-4-13(21)10-15(14)22/h3-6,9-10,21-22H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.89365  SlogP: 3.88952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119161  Sterimol/B1: 2.3432  Sterimol/B2: 4.1138  Sterimol/B3: 4.25577
  Sterimol/B4: 10.4771  Sterimol/L: 13.9057 
 
 Surface and Volume Properties
  Accessible surface: 557.293  Positive charged surface: 371.827  Negative charged surface: 185.466  Volume: 308.125
  Hydrophobic surface: 416.547  Hydrophilic surface: 140.746
 
 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.