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NCID-ZINC05682547

 MMsINC code: MMs02485996
Type: Neutral
Formula: C11H12O4
SMILES:   OC(=O)C(CCc1ccccc1)C(O)=O
InChI:   InChI=1/C11H12O4/c12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.68329  SlogP: 1.40457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877561  Sterimol/B1: 3.03755  Sterimol/B2: 3.36585  Sterimol/B3: 3.6919
  Sterimol/B4: 3.76644  Sterimol/L: 12.9804 
 
 Surface and Volume Properties
  Accessible surface: 411.266  Positive charged surface: 238.804  Negative charged surface: 172.461  Volume: 194.25
  Hydrophobic surface: 245.503  Hydrophilic surface: 165.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02485997
NCID-ZINC05682547