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CHEMBLOCK-ZINC06668742

 MMsINC code: MMs00582994
Type: Neutral
Formula: C12H12O3
SMILES:   OC(=O)C(CC(=O)c1ccc(cc1)C)=C
InChI:   InChI=1/C12H12O3/c1-8-3-5-10(6-4-8)11(13)7-9(2)12(14)15/h3-6H,2,7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -2.54729  SlogP: 2.20862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945429  Sterimol/B1: 3.30512  Sterimol/B2: 3.73764  Sterimol/B3: 3.78508
  Sterimol/B4: 3.88246  Sterimol/L: 13.6572 
 
 Surface and Volume Properties
  Accessible surface: 424.148  Positive charged surface: 230.876  Negative charged surface: 193.271  Volume: 201
  Hydrophobic surface: 274.301  Hydrophilic surface: 149.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00582995
CHEMBLOCK-ZINC06668742