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ACROSORGANICS-ZINC01699887

 MMsINC code: MMs00011328
Type: Neutral
Formula: C8H10O
SMILES:   Oc1cc(cc(c1)C)C
InChI:   InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -1.97077  SlogP: 2.00904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489019  Sterimol/B1: 2.49722  Sterimol/B2: 2.49852  Sterimol/B3: 2.52501
  Sterimol/B4: 5.96133  Sterimol/L: 9.49595 
 
 Surface and Volume Properties
  Accessible surface: 319.924  Positive charged surface: 198.869  Negative charged surface: 121.055  Volume: 134
  Hydrophobic surface: 268.366  Hydrophilic surface: 51.558
 
 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.