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AURORAFEINCHEMIE-ZINC06666213

 MMsINC code: MMs00478555
Type: Neutral
Formula: C19H17NO3
SMILES:   OC=1c2c3n(c4c(c3ccc2O)cccc4)C(=O)C=1CCCC
InChI:   InChI=1/C19H17NO3/c1-2-3-6-13-18(22)16-15(21)10-9-12-11-7-4-5-8-14(11)20(17(12)16)19(13)23/h4-5,7-10,21-22H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -5.30574  SlogP: 4.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469922  Sterimol/B1: 2.20057  Sterimol/B2: 4.3785  Sterimol/B3: 4.6568
  Sterimol/B4: 7.16906  Sterimol/L: 15.2305 
 
 Surface and Volume Properties
  Accessible surface: 527.683  Positive charged surface: 315.759  Negative charged surface: 201.092  Volume: 291.875
  Hydrophobic surface: 412.627  Hydrophilic surface: 115.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.