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APOLLO-ZINC02555802

 MMsINC code: MMs00053201
Type: Neutral
Formula: C10H10O
SMILES:   O(CC)c1ccc(cc1)C#C
InChI:   InChI=1/C10H10O/c1-3-9-5-7-10(8-6-9)11-4-2/h1,5-8H,4H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.189 g/mol  logS: -2.65468  SlogP: 2.06661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166379  Sterimol/B1: 2.37532  Sterimol/B2: 2.37533  Sterimol/B3: 3.62927
  Sterimol/B4: 3.99151  Sterimol/L: 13.6133 
 
 Surface and Volume Properties
  Accessible surface: 373.001  Positive charged surface: 203.517  Negative charged surface: 169.483  Volume: 162.125
  Hydrophobic surface: 342.645  Hydrophilic surface: 30.356
 
 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.