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NCID-ZINC01702415

 MMsINC code: MMs02331751
Type: Neutral
Formula: C11H12O2
SMILES:   OC(=O)\C(=C(\C)/c1ccccc1)\C
InChI:   InChI=1/C11H12O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -2.20745  SlogP: 2.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139483  Sterimol/B1: 2.20287  Sterimol/B2: 2.70474  Sterimol/B3: 3.5884
  Sterimol/B4: 5.84027  Sterimol/L: 12.1503 
 
 Surface and Volume Properties
  Accessible surface: 376.448  Positive charged surface: 225.609  Negative charged surface: 150.839  Volume: 182
  Hydrophobic surface: 293.501  Hydrophilic surface: 82.947
 
 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


MMs02331752
NCID-ZINC01702415