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ACROSORGANICS-ZINC01648289

 MMsINC code: MMs00010223
Type: Neutral
Formula: C8H10O
SMILES:   Oc1cc(ccc1)CC
InChI:   InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -2.01207  SlogP: 1.95457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943488  Sterimol/B1: 2.11026  Sterimol/B2: 3.33375  Sterimol/B3: 3.40974
  Sterimol/B4: 4.35  Sterimol/L: 9.97684 
 
 Surface and Volume Properties
  Accessible surface: 321.681  Positive charged surface: 199.291  Negative charged surface: 122.39  Volume: 133.875
  Hydrophobic surface: 246.377  Hydrophilic surface: 75.304
 
 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.