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PUBCHEM-ZINC05946343

 MMsINC code: MMs03456052
Type: Neutral
Formula: C11H8O3
SMILES:   OC(=O)CC#CC(=O)c1ccccc1
InChI:   InChI=1/C11H8O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.182 g/mol  logS: -2.49579  SlogP: 1.34741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00604503  Sterimol/B1: 2.37363  Sterimol/B2: 2.37647  Sterimol/B3: 3.2698
  Sterimol/B4: 5.05535  Sterimol/L: 14.0653 
 
 Surface and Volume Properties
  Accessible surface: 411.458  Positive charged surface: 208.84  Negative charged surface: 202.618  Volume: 180.25
  Hydrophobic surface: 252.58  Hydrophilic surface: 158.878
 
 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


MMs03456053
PUBCHEM-ZINC05946343