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IBS-ZINC05451566

 MMsINC code: MMs01948318
Type: Neutral
Formula: C18H17NO3
SMILES:   o1nc(C)c(c1-c1ccc(OCC)cc1O)-c1ccccc1
InChI:   InChI=1/C18H17NO3/c1-3-21-14-9-10-15(16(20)11-14)18-17(12(2)19-22-18)13-7-5-4-6-8-13/h4-11,20H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.18182  SlogP: 4.42132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535118  Sterimol/B1: 3.29487  Sterimol/B2: 3.57704  Sterimol/B3: 5.26598
  Sterimol/B4: 6.33223  Sterimol/L: 15.1456 
 
 Surface and Volume Properties
  Accessible surface: 543.297  Positive charged surface: 337.065  Negative charged surface: 206.232  Volume: 286.75
  Hydrophobic surface: 444.89  Hydrophilic surface: 98.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.