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PUBCHEM-ZINC01529739

 MMsINC code: MMs02813033
Type: Neutral
Formula: C12H12O4
SMILES:   OC(=O)C(=O)CCCC(=O)c1ccccc1
InChI:   InChI=1/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.98259  SlogP: 1.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120737  Sterimol/B1: 2.37345  Sterimol/B2: 2.37693  Sterimol/B3: 3.44875
  Sterimol/B4: 4.37622  Sterimol/L: 16.0159 
 
 Surface and Volume Properties
  Accessible surface: 447.637  Positive charged surface: 251.614  Negative charged surface: 196.022  Volume: 207.25
  Hydrophobic surface: 272.793  Hydrophilic surface: 174.844
 
 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


MMs02813034
PUBCHEM-ZINC01529739