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NCID-ZINC04684009

 MMsINC code: MMs02393305
Type: Neutral
Formula: C13H24O3
SMILES:   O1CCCC1CCCOC(=O)CCCCC
InChI:   InChI=1/C13H24O3/c1-2-3-4-9-13(14)16-11-6-8-12-7-5-10-15-12/h12H,2-11H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=17.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.85206  SlogP: 3.0691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212738  Sterimol/B1: 2.81066  Sterimol/B2: 2.93494  Sterimol/B3: 3.10426
  Sterimol/B4: 3.62642  Sterimol/L: 19.3842 
 
 Surface and Volume Properties
  Accessible surface: 527.138  Positive charged surface: 424.238  Negative charged surface: 102.9  Volume: 249.875
  Hydrophobic surface: 457.649  Hydrophilic surface: 69.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.