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CHEMBRIDGE-ZINC00407785

 MMsINC code: MMs00612265
Type: Neutral
Formula: C17H20O5
SMILES:   O1c2c(ccc(OCC(OC(C)(C)C)=O)c2)C(=CC1=O)CC
InChI:   InChI=1/C17H20O5/c1-5-11-8-15(18)21-14-9-12(6-7-13(11)14)20-10-16(19)22-17(2,3)4/h6-9H,5,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.342 g/mol  logS: -5.0568  SlogP: 3.1195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327536  Sterimol/B1: 2.47503  Sterimol/B2: 2.87292  Sterimol/B3: 4.31198
  Sterimol/B4: 7.17786  Sterimol/L: 16.9755 
 
 Surface and Volume Properties
  Accessible surface: 559.324  Positive charged surface: 350.535  Negative charged surface: 208.789  Volume: 293.125
  Hydrophobic surface: 385.977  Hydrophilic surface: 173.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.