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ACROSORGANICS-ZINC01765493

 MMsINC code: MMs00011919
Type: Neutral
Formula: C9H8O
SMILES:   OCC#Cc1ccccc1
InChI:   InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.162 g/mol  logS: -2.08414  SlogP: 1.03041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010041  Sterimol/B1: 2.37398  Sterimol/B2: 2.37612  Sterimol/B3: 3.60441
  Sterimol/B4: 3.79475  Sterimol/L: 12.2325 
 
 Surface and Volume Properties
  Accessible surface: 350.281  Positive charged surface: 195.942  Negative charged surface: 154.339  Volume: 145.125
  Hydrophobic surface: 258.976  Hydrophilic surface: 91.305
 
 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.