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PUBCHEM-ZINC05526953

 MMsINC code: MMs03297872
Type: Neutral
Formula: C11H12O4
SMILES:   O(C)c1ccc(cc1)CCC(=O)C(O)=O
InChI:   InChI=1/C11H12O4/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.6794  SlogP: 1.28147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633105  Sterimol/B1: 2.3687  Sterimol/B2: 3.14823  Sterimol/B3: 3.74721
  Sterimol/B4: 4.69257  Sterimol/L: 15.2801 
 
 Surface and Volume Properties
  Accessible surface: 433.299  Positive charged surface: 273.811  Negative charged surface: 159.488  Volume: 196.875
  Hydrophobic surface: 280.049  Hydrophilic surface: 153.25
 
 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


MMs03297873
PUBCHEM-ZINC05526953