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PUBCHEM-ZINC05784564

 MMsINC code: MMs03384876
Type: Neutral
Formula: C13H24O2
SMILES:   OC(=O)C(CC1CCCCC1)CCCC
InChI:   InChI=1/C13H24O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h11-12H,2-10H2,1H3,(H,14,15)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.53222  SlogP: 3.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130439  Sterimol/B1: 2.27453  Sterimol/B2: 3.6355  Sterimol/B3: 3.82991
  Sterimol/B4: 7.11851  Sterimol/L: 13.0313 
 
 Surface and Volume Properties
  Accessible surface: 466.238  Positive charged surface: 347.379  Negative charged surface: 118.859  Volume: 235.75
  Hydrophobic surface: 360.948  Hydrophilic surface: 105.29
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03384877
PUBCHEM-ZINC05784564