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PUBCHEM-ZINC05822058

 MMsINC code: MMs03401085
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)C(CCC(CCCC)CC)=C
InChI:   InChI=1/C12H22O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14/h11H,3-9H2,1-2H3,(H,13,14)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=15.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.22132  SlogP: 3.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115671  Sterimol/B1: 2.53176  Sterimol/B2: 3.13183  Sterimol/B3: 3.21521
  Sterimol/B4: 8.14399  Sterimol/L: 12.7148 
 
 Surface and Volume Properties
  Accessible surface: 466.593  Positive charged surface: 319.894  Negative charged surface: 146.699  Volume: 226.5
  Hydrophobic surface: 297.626  Hydrophilic surface: 168.967
 
 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


MMs03401086
PUBCHEM-ZINC05822058