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OAKWOOD-ZINC04267187

 MMsINC code: MMs02550580
Type: Neutral
Formula: C13H16O4
SMILES:   O(C(C)C)c1cc(ccc1)C(=O)CCC(O)=O
InChI:   InChI=1/C13H16O4/c1-9(2)17-11-5-3-4-10(8-11)12(14)6-7-13(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.15427  SlogP: 2.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305424  Sterimol/B1: 2.40307  Sterimol/B2: 2.44592  Sterimol/B3: 4.00695
  Sterimol/B4: 5.7021  Sterimol/L: 16.5999 
 
 Surface and Volume Properties
  Accessible surface: 480.288  Positive charged surface: 300.832  Negative charged surface: 179.455  Volume: 231.375
  Hydrophobic surface: 303.536  Hydrophilic surface: 176.752
 
 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


MMs02550581
OAKWOOD-ZINC04267187