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ASINEX-ZINC04511272

 MMsINC code: MMs00345917
Type: Neutral
Formula: C12H14O4
SMILES:   O(C)c1ccc(cc1C)C(=O)CCC(O)=O
InChI:   InChI=1/C12H14O4/c1-8-7-9(3-5-11(8)16-2)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.66032  SlogP: 2.05112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173115  Sterimol/B1: 2.37181  Sterimol/B2: 2.38033  Sterimol/B3: 2.51168
  Sterimol/B4: 6.12903  Sterimol/L: 15.017 
 
 Surface and Volume Properties
  Accessible surface: 444.439  Positive charged surface: 299.895  Negative charged surface: 144.543  Volume: 213.875
  Hydrophobic surface: 311.067  Hydrophilic surface: 133.372
 
 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


MMs00345918
ASINEX-ZINC04511272