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CHEMBRIDGE-ZINC00307607

MMsINC code: MMs00605528

Type: Neutral
Formula: C17H20O4
SMILES:   o1c2c(cc(OCC=C(C)C)cc2)c(C(OCC)=O)c1C
InChI:   InChI=1/C17H20O4/c1-5-19-17(18)16-12(4)21-15-7-6-13(10-14(15)16)20-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -5.05995  SlogP: 4.26292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406158  Sterimol/B1: 2.36355  Sterimol/B2: 2.51281  Sterimol/B3: 4.6129
  Sterimol/B4: 8.6258  Sterimol/L: 15.9705 
 
 Surface and Volume Properties
  Accessible surface: 586.214  Positive charged surface: 364.884  Negative charged surface: 215.995  Volume: 294.375
  Hydrophobic surface: 491.981  Hydrophilic surface: 94.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.