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ALFAAESAR-ZINC02571305

 MMsINC code: MMs00023928
Type: Neutral
Formula: C9H12O
SMILES:   Oc1c(cccc1C)CC
InChI:   InChI=1/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -1.85909  SlogP: 2.26299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104466  Sterimol/B1: 2.09813  Sterimol/B2: 3.19198  Sterimol/B3: 3.43691
  Sterimol/B4: 5.18973  Sterimol/L: 10.4413 
 
 Surface and Volume Properties
  Accessible surface: 335.283  Positive charged surface: 217.609  Negative charged surface: 117.674  Volume: 150.875
  Hydrophobic surface: 278.481  Hydrophilic surface: 56.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.