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IBS-ZINC02347098

 MMsINC code: MMs01839182
Type: Neutral
Formula: C10H10O2
SMILES:   OC(C#CCO)c1ccccc1
InChI:   InChI=1/C10H10O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.8816  SlogP: 0.811208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165208  Sterimol/B1: 2.54334  Sterimol/B2: 3.23717  Sterimol/B3: 4.20614
  Sterimol/B4: 4.68353  Sterimol/L: 12.524 
 
 Surface and Volume Properties
  Accessible surface: 384.688  Positive charged surface: 221.744  Negative charged surface: 162.944  Volume: 167
  Hydrophobic surface: 241.506  Hydrophilic surface: 143.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.