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NCID-ZINC01577238

 MMsINC code: MMs02235524
Type: Neutral
Formula: C16H18O
SMILES:   OC(CCC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18O/c1-2-13-16(17,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -3.968  SlogP: 4.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279635  Sterimol/B1: 2.35597  Sterimol/B2: 3.7239  Sterimol/B3: 4.21551
  Sterimol/B4: 8.37117  Sterimol/L: 12.0272 
 
 Surface and Volume Properties
  Accessible surface: 456.375  Positive charged surface: 268.573  Negative charged surface: 187.802  Volume: 245.625
  Hydrophobic surface: 408.951  Hydrophilic surface: 47.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.