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PUBCHEM-ZINC05822057

 MMsINC code: MMs03401083
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)C(CC(CCCC)CC)=C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h10H,3-8H2,1-2H3,(H,12,13)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.7061  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115274  Sterimol/B1: 3.16245  Sterimol/B2: 3.34768  Sterimol/B3: 3.77586
  Sterimol/B4: 5.63131  Sterimol/L: 13.1159 
 
 Surface and Volume Properties
  Accessible surface: 429.821  Positive charged surface: 293.99  Negative charged surface: 135.832  Volume: 207.25
  Hydrophobic surface: 273.839  Hydrophilic surface: 155.982
 
 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


MMs03401084
PUBCHEM-ZINC05822057