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PUBCHEM-ZINC05820611

 MMsINC code: MMs03399580
Type: Neutral
Formula: C16H32O2
SMILES:   OC(C(=O)CCCC)(CCCCCC)CCCC
InChI:   InChI=1/C16H32O2/c1-4-7-10-11-14-16(18,13-9-6-3)15(17)12-8-5-2/h18H,4-14H2,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.43 g/mol  logS: -5.1082  SlogP: 4.6374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0441774  Sterimol/B1: 3.28033  Sterimol/B2: 3.29107  Sterimol/B3: 4.58871
  Sterimol/B4: 6.85038  Sterimol/L: 18.2946 
 
 Surface and Volume Properties
  Accessible surface: 589.122  Positive charged surface: 454.292  Negative charged surface: 134.83  Volume: 298.5
  Hydrophobic surface: 468.633  Hydrophilic surface: 120.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.