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NCID-ZINC01687113

 MMsINC code: MMs02319826
Type: Neutral
Formula: C11H22O2
SMILES:   OC(C(CCCC)CC)CC(=O)C
InChI:   InChI=1/C11H22O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h10-11,13H,4-8H2,1-3H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.40026  SlogP: 2.5428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124811  Sterimol/B1: 2.90874  Sterimol/B2: 3.4161  Sterimol/B3: 4.37419
  Sterimol/B4: 5.82124  Sterimol/L: 13.5064 
 
 Surface and Volume Properties
  Accessible surface: 442.604  Positive charged surface: 312.085  Negative charged surface: 130.519  Volume: 211.5
  Hydrophobic surface: 326.976  Hydrophilic surface: 115.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.