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NCID-ZINC01689794

 MMsINC code: MMs02322211
Type: Neutral
Formula: C16H18O
SMILES:   OC(CC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H18O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.319 g/mol  logS: -3.70226  SlogP: 4.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161672  Sterimol/B1: 1.969  Sterimol/B2: 3.64262  Sterimol/B3: 4.79489
  Sterimol/B4: 6.24148  Sterimol/L: 14.2138 
 
 Surface and Volume Properties
  Accessible surface: 476.677  Positive charged surface: 271.023  Negative charged surface: 205.653  Volume: 246
  Hydrophobic surface: 423.314  Hydrophilic surface: 53.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.