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PUBCHEM-ZINC05758774

 MMsINC code: MMs03373017
Type: Neutral
Formula: C11H22O
SMILES:   O=CC(C(CCCC(C)C)C)C
InChI:   InChI=1/C11H22O/c1-9(2)6-5-7-10(3)11(4)8-12/h8-11H,5-7H2,1-4H3/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.64053  SlogP: 3.2838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105946  Sterimol/B1: 1.98091  Sterimol/B2: 3.64922  Sterimol/B3: 4.67703
  Sterimol/B4: 4.76893  Sterimol/L: 13.4745 
 
 Surface and Volume Properties
  Accessible surface: 423.221  Positive charged surface: 303.041  Negative charged surface: 120.18  Volume: 207
  Hydrophobic surface: 297.305  Hydrophilic surface: 125.916
 
 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.