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PUBCHEM-ZINC02012840

 MMsINC code: MMs02850240
Type: Neutral
Formula: C13H24O3
SMILES:   O1CC1COC(=O)C(CCCCCC)(C)C
InChI:   InChI=1/C13H24O3/c1-4-5-6-7-8-13(2,3)12(14)16-10-11-9-15-11/h11H,4-10H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -3.47896  SlogP: 2.925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437379  Sterimol/B1: 3.39556  Sterimol/B2: 3.42361  Sterimol/B3: 3.59557
  Sterimol/B4: 3.6532  Sterimol/L: 18.3732 
 
 Surface and Volume Properties
  Accessible surface: 519.822  Positive charged surface: 360.066  Negative charged surface: 159.756  Volume: 251.625
  Hydrophobic surface: 407.824  Hydrophilic surface: 111.998
 
 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.