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ENAMINE-ZINC05076650

MMsINC code: MMs01584061

Type: Neutral
Formula: C17H14O6
SMILES:   O1CCOc2c1cc(cc2)C(=O)COC(=O)c1cc(O)ccc1
InChI:   InChI=1/C17H14O6/c18-13-3-1-2-12(8-13)17(20)23-10-14(19)11-4-5-15-16(9-11)22-7-6-21-15/h1-5,8-9,18H,6-7,10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.293 g/mol  logS: -3.75351  SlogP: 2.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726302  Sterimol/B1: 2.558  Sterimol/B2: 2.79993  Sterimol/B3: 3.04692
  Sterimol/B4: 6.05197  Sterimol/L: 18.927 
 
 Surface and Volume Properties
  Accessible surface: 552.896  Positive charged surface: 344.02  Negative charged surface: 208.876  Volume: 279.75
  Hydrophobic surface: 408.957  Hydrophilic surface: 143.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.