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CHEMDIV-ZINC00630495

 MMsINC code: MMs00856014
Type: Neutral
Formula: C19H19NO6
SMILES:   o1c(ccc1C(OC(C)C)=O)-c1c(onc1C)-c1ccc(OC)cc1O
InChI:   InChI=1/C19H19NO6/c1-10(2)24-19(22)16-8-7-15(25-16)17-11(3)20-26-18(17)13-6-5-12(23-4)9-14(13)21/h5-10,21H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -5.61113  SlogP: 4.18942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155851  Sterimol/B1: 1.969  Sterimol/B2: 3.73758  Sterimol/B3: 4.79426
  Sterimol/B4: 11.6297  Sterimol/L: 13.597 
 
 Surface and Volume Properties
  Accessible surface: 615.95  Positive charged surface: 390.197  Negative charged surface: 225.753  Volume: 328.75
  Hydrophobic surface: 456.161  Hydrophilic surface: 159.789
 
 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.