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PUBCHEM-ZINC06037718

 MMsINC code: MMs03507787
Type: Neutral
Formula: C11H20O
SMILES:   O=CC1CC(CCC1C(C)C)C
InChI:   InChI=1/C11H20O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h7-11H,4-6H2,1-3H3/t9-,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.53849  SlogP: 2.8937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.336778  Sterimol/B1: 2.29285  Sterimol/B2: 3.37002  Sterimol/B3: 4.66279
  Sterimol/B4: 5.58327  Sterimol/L: 10.2035 
 
 Surface and Volume Properties
  Accessible surface: 370.65  Positive charged surface: 262.478  Negative charged surface: 108.172  Volume: 191
  Hydrophobic surface: 269.591  Hydrophilic surface: 101.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.