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PUBCHEM-ZINC05934453

 MMsINC code: MMs03452213
Type: Neutral
Formula: C16H16O
SMILES:   OC(C1CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16O/c17-16(13-9-5-2-6-10-13)15-11-14(15)12-7-3-1-4-8-12/h1-10,14-17H,11H2/t14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.303 g/mol  logS: -3.28677  SlogP: 3.6192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127716  Sterimol/B1: 2.18364  Sterimol/B2: 3.32149  Sterimol/B3: 5.10236
  Sterimol/B4: 5.38008  Sterimol/L: 13.6806 
 
 Surface and Volume Properties
  Accessible surface: 449.976  Positive charged surface: 266.622  Negative charged surface: 183.354  Volume: 241.375
  Hydrophobic surface: 414.732  Hydrophilic surface: 35.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.