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ALFAAESAR-ZINC05225331

 MMsINC code: MMs00025446
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CC(CC1)CC
InChI:   InChI=1/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.26855  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154738  Sterimol/B1: 2.76064  Sterimol/B2: 3.0831  Sterimol/B3: 3.54242
  Sterimol/B4: 3.81365  Sterimol/L: 9.5801 
 
 Surface and Volume Properties
  Accessible surface: 302.212  Positive charged surface: 211.785  Negative charged surface: 90.4274  Volume: 127.25
  Hydrophobic surface: 230.223  Hydrophilic surface: 71.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.