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ACROSORGANICS-ZINC00897141

 MMsINC code: MMs00008221
Type: Neutral
Formula: C7H8O
SMILES:   Oc1cc(ccc1)C
InChI:   InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.14 g/mol  logS: -1.49685  SlogP: 1.70062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363769  Sterimol/B1: 2.11997  Sterimol/B2: 2.49992  Sterimol/B3: 3.1151
  Sterimol/B4: 4.60709  Sterimol/L: 8.69658 
 
 Surface and Volume Properties
  Accessible surface: 291.03  Positive charged surface: 171.53  Negative charged surface: 119.499  Volume: 115
  Hydrophobic surface: 239.471  Hydrophilic surface: 51.559
 
 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.