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PUBCHEM-ZINC00403410

 MMsINC code: MMs02676509
Type: Neutral
Formula: C9H8O2
SMILES:   OC(=O)c1cc(ccc1)C=C
InChI:   InChI=1/C9H8O2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.161 g/mol  logS: -2.45097  SlogP: 2.0278  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21594e-06  Sterimol/B1: 2.09716  Sterimol/B2: 2.1034  Sterimol/B3: 3.39767
  Sterimol/B4: 4.84877  Sterimol/L: 11.82 
 
 Surface and Volume Properties
  Accessible surface: 335.889  Positive charged surface: 169.25  Negative charged surface: 166.639  Volume: 148.25
  Hydrophobic surface: 203.414  Hydrophilic surface: 132.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02676510
PUBCHEM-ZINC00403410