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NCID-ZINC01689325

 MMsINC code: MMs02321849
Type: Neutral
Formula: C14H18O2
SMILES:   O1C(COC1(CCC=C)C)c1ccccc1
InChI:   InChI=1/C14H18O2/c1-3-4-10-14(2)15-11-13(16-14)12-8-6-5-7-9-12/h3,5-9,13H,1,4,10-11H2,2H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.38255  SlogP: 3.5524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623796  Sterimol/B1: 2.09656  Sterimol/B2: 2.99948  Sterimol/B3: 3.62641
  Sterimol/B4: 5.75359  Sterimol/L: 15.6337 
 
 Surface and Volume Properties
  Accessible surface: 461.595  Positive charged surface: 290.661  Negative charged surface: 170.933  Volume: 233.75
  Hydrophobic surface: 378.781  Hydrophilic surface: 82.814
 
 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.