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PUBCHEM-ZINC05826376

 MMsINC code: MMs03403232
Type: Neutral
Formula: C12H12O2
SMILES:   OC(=O)\C=C(/C=C\c1ccccc1)\C
InChI:   InChI=1/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7-,10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -3.32322  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24213  Sterimol/B1: 2.53335  Sterimol/B2: 4.00381  Sterimol/B3: 4.53361
  Sterimol/B4: 5.13344  Sterimol/L: 10.7033 
 
 Surface and Volume Properties
  Accessible surface: 384.561  Positive charged surface: 220.4  Negative charged surface: 164.162  Volume: 193.125
  Hydrophobic surface: 302.077  Hydrophilic surface: 82.484
 
 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


MMs03403233
PUBCHEM-ZINC05826376