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NCID-ZINC01652178

 MMsINC code: MMs02291457
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(=O)C)CC(CCCCC)CCC
InChI:   InChI=1/C12H24O2/c1-4-6-7-9-12(8-5-2)10-14-11(3)13/h12H,4-10H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -3.82814  SlogP: 3.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603281  Sterimol/B1: 2.9557  Sterimol/B2: 2.97635  Sterimol/B3: 4.70128
  Sterimol/B4: 6.66217  Sterimol/L: 14.0998 
 
 Surface and Volume Properties
  Accessible surface: 500.576  Positive charged surface: 373.203  Negative charged surface: 127.372  Volume: 234.75
  Hydrophobic surface: 410.484  Hydrophilic surface: 90.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.