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PUBCHEM-ZINC05822176

 MMsINC code: MMs03401172
Type: Neutral
Formula: C16H32O2
SMILES:   OC(C(CCCC)CC)C(=O)C(CCCC)CC
InChI:   InChI=1/C16H32O2/c1-5-9-11-13(7-3)15(17)16(18)14(8-4)12-10-6-2/h13-15,17H,5-12H2,1-4H3/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=34.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.43 g/mol  logS: -4.98276  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145817  Sterimol/B1: 2.44073  Sterimol/B2: 5.44688  Sterimol/B3: 5.67901
  Sterimol/B4: 6.50653  Sterimol/L: 14.8307 
 
 Surface and Volume Properties
  Accessible surface: 543.739  Positive charged surface: 393.623  Negative charged surface: 150.116  Volume: 300.125
  Hydrophobic surface: 404.691  Hydrophilic surface: 139.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.