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ASINEX-ZINC04714442

 MMsINC code: MMs00364050
Type: Neutral
Formula: C13H16O4
SMILES:   OC(=O)C(C(C)c1ccccc1)C(C(O)=O)C
InChI:   InChI=1/C13H16O4/c1-8(10-6-4-3-5-7-10)11(13(16)17)9(2)12(14)15/h3-9,11H,1-2H3,(H,14,15)(H,16,17)/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -1.76698  SlogP: 2.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293537  Sterimol/B1: 1.969  Sterimol/B2: 2.67459  Sterimol/B3: 4.77215
  Sterimol/B4: 7.22123  Sterimol/L: 11.8389 
 
 Surface and Volume Properties
  Accessible surface: 431.674  Positive charged surface: 260.833  Negative charged surface: 170.841  Volume: 226.125
  Hydrophobic surface: 258.856  Hydrophilic surface: 172.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00364051
ASINEX-ZINC04714442