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ALFAAESAR-ZINC01577445

 MMsINC code: MMs00021365
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CCCCC1C(CC)C
InChI:   InChI=1/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.50076  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109131  Sterimol/B1: 2.62993  Sterimol/B2: 3.09221  Sterimol/B3: 3.24208
  Sterimol/B4: 4.65341  Sterimol/L: 11.2135 
 
 Surface and Volume Properties
  Accessible surface: 360.44  Positive charged surface: 264.24  Negative charged surface: 96.2004  Volume: 177.5
  Hydrophobic surface: 294.222  Hydrophilic surface: 66.218
 
 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.