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ALFAAESAR-ZINC01640033

 MMsINC code: MMs00021572
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CCCCC1CC
InChI:   InChI=1/C8H14O/c1-2-7-5-3-4-6-8(7)9/h7H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.47032  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146902  Sterimol/B1: 2.69177  Sterimol/B2: 3.11746  Sterimol/B3: 3.49535
  Sterimol/B4: 4.19485  Sterimol/L: 10.2058 
 
 Surface and Volume Properties
  Accessible surface: 319.104  Positive charged surface: 236.066  Negative charged surface: 83.0376  Volume: 141.875
  Hydrophobic surface: 268.621  Hydrophilic surface: 50.483
 
 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.