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ACROSORGANICS-ZINC00896628

 MMsINC code: MMs00008204
Type: Neutral
Formula: C8H8O
SMILES:   O=C(C)c1ccccc1
InChI:   InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.151 g/mol  logS: -1.69715  SlogP: 1.8892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201798  Sterimol/B1: 2.37473  Sterimol/B2: 2.37538  Sterimol/B3: 3.64676
  Sterimol/B4: 4.12319  Sterimol/L: 10.1385 
 
 Surface and Volume Properties
  Accessible surface: 302.482  Positive charged surface: 160.551  Negative charged surface: 141.931  Volume: 128.75
  Hydrophobic surface: 262.297  Hydrophilic surface: 40.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.