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ENAMINE-ZINC03564164

 MMsINC code: MMs01510446
Type: Neutral
Formula: C16H17NO6
SMILES:   o1nc(C)c(C(OCC(=O)c2cc(OC)c(OC)cc2)=O)c1C
InChI:   InChI=1/C16H17NO6/c1-9-15(10(2)23-17-9)16(19)22-8-12(18)11-5-6-13(20-3)14(7-11)21-4/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -3.23975  SlogP: 2.34834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965762  Sterimol/B1: 2.05087  Sterimol/B2: 4.21252  Sterimol/B3: 5.3138
  Sterimol/B4: 7.21451  Sterimol/L: 17.0139 
 
 Surface and Volume Properties
  Accessible surface: 590.037  Positive charged surface: 375.183  Negative charged surface: 214.854  Volume: 293.125
  Hydrophobic surface: 475.399  Hydrophilic surface: 114.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.