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PUBCHEM-ZINC04556937

 MMsINC code: MMs03133699
Type: Neutral
Formula: C17H34O2
SMILES:   OC(=O)CCCCCCCCCCCCC(CC)C
InChI:   InChI=1/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=4.72482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.457 g/mol  logS: -7.00859  SlogP: 5.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015413  Sterimol/B1: 2.53116  Sterimol/B2: 3.13036  Sterimol/B3: 3.46469
  Sterimol/B4: 3.71632  Sterimol/L: 24.3598 
 
 Surface and Volume Properties
  Accessible surface: 643.56  Positive charged surface: 507.329  Negative charged surface: 136.231  Volume: 314.875
  Hydrophobic surface: 502.674  Hydrophilic surface: 140.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03133700
PUBCHEM-ZINC04556937