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NCID-ZINC01704527

 MMsINC code: MMs02333295
Type: Neutral
Formula: C17H18O2
SMILES:   O1CCCOC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O2/c1-3-8-14(9-4-1)16-17(19-13-7-12-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -3.76223  SlogP: 4.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223138  Sterimol/B1: 2.27783  Sterimol/B2: 3.65803  Sterimol/B3: 3.69656
  Sterimol/B4: 7.98252  Sterimol/L: 11.8387 
 
 Surface and Volume Properties
  Accessible surface: 461.594  Positive charged surface: 317.935  Negative charged surface: 143.659  Volume: 261.625
  Hydrophobic surface: 451.133  Hydrophilic surface: 10.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.