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NCID-ZINC01571088

 MMsINC code: MMs02231282
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)\C(=C\C(CCCC)CC)\C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/b9-8+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=16.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.52128  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12435  Sterimol/B1: 2.86595  Sterimol/B2: 3.20787  Sterimol/B3: 3.89412
  Sterimol/B4: 5.80843  Sterimol/L: 13.8451 
 
 Surface and Volume Properties
  Accessible surface: 431.373  Positive charged surface: 301.14  Negative charged surface: 130.232  Volume: 208.125
  Hydrophobic surface: 288.862  Hydrophilic surface: 142.511
 
 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


MMs02231283
NCID-ZINC01571088