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ALFAAESAR-ZINC01668229

 MMsINC code: MMs00021677
Type: Neutral
Formula: C7H10O
SMILES:   o1cccc1CCC
InChI:   InChI=1/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -2.01391  SlogP: 2.23207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888394  Sterimol/B1: 2.51324  Sterimol/B2: 3.03702  Sterimol/B3: 3.04466
  Sterimol/B4: 3.51938  Sterimol/L: 10.3205 
 
 Surface and Volume Properties
  Accessible surface: 309.475  Positive charged surface: 191.922  Negative charged surface: 117.552  Volume: 123.25
  Hydrophobic surface: 276.131  Hydrophilic surface: 33.344
 
 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.