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ALFAAESAR-ZINC02037803

 MMsINC code: MMs00022453
Type: Neutral
Formula: C8H12O
SMILES:   o1cccc1CCCC
InChI:   InChI=1/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.49407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.52913  SlogP: 2.62217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103871  Sterimol/B1: 2.30501  Sterimol/B2: 3.00893  Sterimol/B3: 3.63941
  Sterimol/B4: 3.96496  Sterimol/L: 11.6445 
 
 Surface and Volume Properties
  Accessible surface: 337.807  Positive charged surface: 217.61  Negative charged surface: 120.197  Volume: 141.625
  Hydrophobic surface: 303.584  Hydrophilic surface: 34.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.