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ENAMINE-ZINC03071738

 MMsINC code: MMs01289657
Type: Neutral
Formula: C19H19NO6
SMILES:   o1c(ccc1C(OCCC)=O)-c1c(onc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C19H19NO6/c1-4-9-24-19(22)16-8-7-15(25-16)17-11(2)20-26-18(17)13-6-5-12(23-3)10-14(13)21/h5-8,10,21H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -5.48569  SlogP: 4.19102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150097  Sterimol/B1: 2.489  Sterimol/B2: 5.92201  Sterimol/B3: 6.03546
  Sterimol/B4: 7.48113  Sterimol/L: 14.4464 
 
 Surface and Volume Properties
  Accessible surface: 627.969  Positive charged surface: 412.548  Negative charged surface: 215.422  Volume: 329.5
  Hydrophobic surface: 481.814  Hydrophilic surface: 146.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.