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OAKWOOD-ZINC02732036

 MMsINC code: MMs02547778
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CCCC1CC1CCCC)CC
InChI:   InChI=1/C13H24O2/c1-3-5-7-11-10-12(11)8-6-9-13(14)15-4-2/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=19.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.55477  SlogP: 3.5461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286118  Sterimol/B1: 2.50013  Sterimol/B2: 2.68276  Sterimol/B3: 3.32323
  Sterimol/B4: 6.32301  Sterimol/L: 18.035 
 
 Surface and Volume Properties
  Accessible surface: 519.569  Positive charged surface: 400.586  Negative charged surface: 118.983  Volume: 244.125
  Hydrophobic surface: 415.084  Hydrophilic surface: 104.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.