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CHEMBRIDGE-ZINC02904831

MMsINC code: MMs00740077

Type: Neutral
Formula: C17H20O3
SMILES:   O(CCCCOc1ccccc1)c1ccccc1OC
InChI:   InChI=1/C17H20O3/c1-18-16-11-5-6-12-17(16)20-14-8-7-13-19-15-9-3-2-4-10-15/h2-6,9-12H,7-8,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.344 g/mol  logS: -3.7339  SlogP: 3.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00825265  Sterimol/B1: 2.37742  Sterimol/B2: 2.37855  Sterimol/B3: 2.54506
  Sterimol/B4: 7.44276  Sterimol/L: 18.5033 
 
 Surface and Volume Properties
  Accessible surface: 571.23  Positive charged surface: 390.731  Negative charged surface: 180.499  Volume: 285.375
  Hydrophobic surface: 550.861  Hydrophilic surface: 20.369
 
 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.