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NCID-ZINC01671383

 MMsINC code: MMs02307382
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)CCCCCCC\C=C\C
InChI:   InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+

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Potential Energy
Epot(MMFF94)=1.75878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.37985  SlogP: 3.3778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299877  Sterimol/B1: 2.43326  Sterimol/B2: 2.79652  Sterimol/B3: 3.06169
  Sterimol/B4: 3.63369  Sterimol/L: 17.5877 
 
 Surface and Volume Properties
  Accessible surface: 467.453  Positive charged surface: 341.732  Negative charged surface: 125.721  Volume: 209.125
  Hydrophobic surface: 344.045  Hydrophilic surface: 123.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02307383
NCID-ZINC01671383