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PUBCHEM-ZINC05821470

 MMsINC code: MMs03400514
Type: Neutral
Formula: C11H24O3
SMILES:   O(C(C)(C)C)CC(O)COCCCC
InChI:   InChI=1/C11H24O3/c1-5-6-7-13-8-10(12)9-14-11(2,3)4/h10,12H,5-9H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.31 g/mol  logS: -1.69911  SlogP: 1.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493916  Sterimol/B1: 3.19785  Sterimol/B2: 3.54352  Sterimol/B3: 3.62219
  Sterimol/B4: 3.78056  Sterimol/L: 16.9238 
 
 Surface and Volume Properties
  Accessible surface: 496.477  Positive charged surface: 379.507  Negative charged surface: 116.97  Volume: 228.625
  Hydrophobic surface: 365.468  Hydrophilic surface: 131.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.