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PUBCHEM-ZINC03053489

 MMsINC code: MMs02986927
Type: Neutral
Formula: C12H16O4
SMILES:   O(C)c1cccc(CCCCC(O)=O)c1O
InChI:   InChI=1/C12H16O4/c1-16-10-7-4-6-9(12(10)15)5-2-3-8-11(13)14/h4,6-7,15H,2-3,5,8H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.256 g/mol  logS: -1.70309  SlogP: 2.19817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519766  Sterimol/B1: 2.4445  Sterimol/B2: 2.79428  Sterimol/B3: 3.63575
  Sterimol/B4: 5.71366  Sterimol/L: 15.5327 
 
 Surface and Volume Properties
  Accessible surface: 461.875  Positive charged surface: 324.564  Negative charged surface: 137.311  Volume: 220
  Hydrophobic surface: 318.002  Hydrophilic surface: 143.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02986928
PUBCHEM-ZINC03053489