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ENAMINE-ZINC00087450

 MMsINC code: MMs01223546
Type: Neutral
Formula: C16H17NO6
SMILES:   o1nc(C)c(COc2cc(cc(c2)C(OC)=O)C(OC)=O)c1C
InChI:   InChI=1/C16H17NO6/c1-9-14(10(2)23-17-9)8-22-13-6-11(15(18)20-3)5-12(7-13)16(19)21-4/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -3.23975  SlogP: 2.71004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16256  Sterimol/B1: 2.06384  Sterimol/B2: 5.40521  Sterimol/B3: 7.16241
  Sterimol/B4: 8.20468  Sterimol/L: 14.0301 
 
 Surface and Volume Properties
  Accessible surface: 592.107  Positive charged surface: 392.447  Negative charged surface: 199.659  Volume: 292
  Hydrophobic surface: 475.452  Hydrophilic surface: 116.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.