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PUBCHEM-ZINC02037147

 MMsINC code: MMs02861693
Type: Neutral
Formula: C11H22O2
SMILES:   OC(=O)CCCCCCC(CC)C
InChI:   InChI=1/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=4.72379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.91727  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380857  Sterimol/B1: 2.5609  Sterimol/B2: 3.10174  Sterimol/B3: 3.55235
  Sterimol/B4: 3.68177  Sterimol/L: 16.8553 
 
 Surface and Volume Properties
  Accessible surface: 462.305  Positive charged surface: 344.79  Negative charged surface: 117.515  Volume: 214.625
  Hydrophobic surface: 321.072  Hydrophilic surface: 141.233
 
 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


MMs02861694
PUBCHEM-ZINC02037147