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ALFAAESAR-ZINC02037527

 MMsINC code: MMs00022451
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CCCC1C1CCCC1
InChI:   InChI=1/C10H16O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h8-9H,1-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115768  Sterimol/B1: 2.69092  Sterimol/B2: 2.80143  Sterimol/B3: 3.35374
  Sterimol/B4: 4.94098  Sterimol/L: 10.2779 
 
 Surface and Volume Properties
  Accessible surface: 354.154  Positive charged surface: 268.232  Negative charged surface: 85.9217  Volume: 168.875
  Hydrophobic surface: 320.596  Hydrophilic surface: 33.558
 
 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.