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PUBCHEM-ZINC05309582

 MMsINC code: MMs03236697
Type: Neutral
Formula: C10H20O
SMILES:   OC(C(C=C)(C)C)CCCC
InChI:   InChI=1/C10H20O/c1-5-7-8-9(11)10(3,4)6-2/h6,9,11H,2,5,7-8H2,1,3-4H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.04256  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140339  Sterimol/B1: 2.81891  Sterimol/B2: 3.32504  Sterimol/B3: 3.78921
  Sterimol/B4: 3.79426  Sterimol/L: 12.9692 
 
 Surface and Volume Properties
  Accessible surface: 392.825  Positive charged surface: 271.79  Negative charged surface: 121.036  Volume: 188.25
  Hydrophobic surface: 267.002  Hydrophilic surface: 125.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.