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ACROSORGANICS-ZINC01641024

 MMsINC code: MMs00010073
Type: Neutral
Formula: C8H10O
SMILES:   Oc1cc(ccc1C)C
InChI:   InChI=1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -1.65732  SlogP: 2.00904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391969  Sterimol/B1: 2.44551  Sterimol/B2: 2.50553  Sterimol/B3: 3.81323
  Sterimol/B4: 3.92565  Sterimol/L: 9.70258 
 
 Surface and Volume Properties
  Accessible surface: 318.47  Positive charged surface: 197.594  Negative charged surface: 120.876  Volume: 135
  Hydrophobic surface: 274.658  Hydrophilic surface: 43.812
 
 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.