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PUBCHEM-ZINC02018256

 MMsINC code: MMs02853943
Type: Neutral
Formula: C14H28O3
SMILES:   OC(CCCCCCCCC(O)=O)CCCC
InChI:   InChI=1/C14H28O3/c1-2-3-10-13(15)11-8-6-4-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=0.980772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.375 g/mol  logS: -3.49137  SlogP: 3.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020548  Sterimol/B1: 2.46459  Sterimol/B2: 2.85531  Sterimol/B3: 3.47214
  Sterimol/B4: 3.65601  Sterimol/L: 21.8639 
 
 Surface and Volume Properties
  Accessible surface: 578.466  Positive charged surface: 446.148  Negative charged surface: 132.318  Volume: 274.75
  Hydrophobic surface: 419.557  Hydrophilic surface: 158.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02853944
PUBCHEM-ZINC02018256