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PUBCHEM-ZINC01854097

 MMsINC code: MMs02827377
Type: Neutral
Formula: C15H12O4
SMILES:   O(CC(O)=O)c1cc(ccc1)C(=O)c1ccccc1
InChI:   InChI=1/C15H12O4/c16-14(17)10-19-13-8-4-7-12(9-13)15(18)11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.257 g/mol  logS: -3.50391  SlogP: 2.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308418  Sterimol/B1: 2.58377  Sterimol/B2: 2.77773  Sterimol/B3: 2.83801
  Sterimol/B4: 7.37334  Sterimol/L: 14.4442 
 
 Surface and Volume Properties
  Accessible surface: 481.528  Positive charged surface: 257.135  Negative charged surface: 224.394  Volume: 238.375
  Hydrophobic surface: 334.233  Hydrophilic surface: 147.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02827378
PUBCHEM-ZINC01854097