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PUBCHEM-ZINC04797961

 MMsINC code: MMs03172943
Type: Neutral
Formula: C11H12O4
SMILES:   OC(=O)C(C(C(O)=O)C)c1ccccc1
InChI:   InChI=1/C11H12O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)/t7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.36984  SlogP: 1.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207743  Sterimol/B1: 2.1663  Sterimol/B2: 3.62375  Sterimol/B3: 3.95177
  Sterimol/B4: 7.0372  Sterimol/L: 12.1506 
 
 Surface and Volume Properties
  Accessible surface: 398.581  Positive charged surface: 229.564  Negative charged surface: 169.017  Volume: 192.75
  Hydrophobic surface: 223.788  Hydrophilic surface: 174.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03172944
PUBCHEM-ZINC04797961