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NCID-ZINC01720927

 MMsINC code: MMs02345825
Type: Neutral
Formula: C17H16O
SMILES:   O(CCc1c2c(cc3c1cccc3)cccc2)C
InChI:   InChI=1/C17H16O/c1-18-11-10-17-15-8-4-2-6-13(15)12-14-7-3-5-9-16(14)17/h2-9,12H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.314 g/mol  logS: -5.31831  SlogP: 4.18187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775017  Sterimol/B1: 2.10259  Sterimol/B2: 3.88651  Sterimol/B3: 6.0098
  Sterimol/B4: 6.05069  Sterimol/L: 12.408 
 
 Surface and Volume Properties
  Accessible surface: 470.411  Positive charged surface: 289.255  Negative charged surface: 160.714  Volume: 251
  Hydrophobic surface: 460.238  Hydrophilic surface: 10.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.