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NCID-ZINC01670922

 MMsINC code: MMs02306933
Type: Neutral
Formula: C16H30O2
SMILES:   OC(CCCCC)(C#CC(O)(CCCCC)C)C
InChI:   InChI=1/C16H30O2/c1-5-7-9-11-15(3,17)13-14-16(4,18)12-10-8-6-2/h17-18H,5-12H2,1-4H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=23.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -4.9174  SlogP: 3.65241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404126  Sterimol/B1: 2.37299  Sterimol/B2: 3.35542  Sterimol/B3: 4.20961
  Sterimol/B4: 7.24936  Sterimol/L: 19.1809 
 
 Surface and Volume Properties
  Accessible surface: 601.023  Positive charged surface: 459.291  Negative charged surface: 141.732  Volume: 299.375
  Hydrophobic surface: 439.11  Hydrophilic surface: 161.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.