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NCID-ZINC01682273

 MMsINC code: MMs02316053
Type: Neutral
Formula: C16H24O2
SMILES:   O1C(COC1(CCCCCC)C)c1ccccc1
InChI:   InChI=1/C16H24O2/c1-3-4-5-9-12-16(2)17-13-15(18-16)14-10-7-6-8-11-14/h6-8,10-11,15H,3-5,9,12-13H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.366 g/mol  logS: -4.76559  SlogP: 4.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389705  Sterimol/B1: 3.35822  Sterimol/B2: 3.36887  Sterimol/B3: 3.82987
  Sterimol/B4: 3.89821  Sterimol/L: 18.4946 
 
 Surface and Volume Properties
  Accessible surface: 534.354  Positive charged surface: 375.794  Negative charged surface: 158.56  Volume: 271.875
  Hydrophobic surface: 479.152  Hydrophilic surface: 55.202
 
 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.