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ASINEX-ZINC04993476

 MMsINC code: MMs00426085
Type: Neutral
Formula: C12H16O3
SMILES:   OC(CCC(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C12H16O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.18327  SlogP: 2.29714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947349  Sterimol/B1: 3.07363  Sterimol/B2: 3.71433  Sterimol/B3: 4.21319
  Sterimol/B4: 4.66532  Sterimol/L: 14.111 
 
 Surface and Volume Properties
  Accessible surface: 430.159  Positive charged surface: 255.562  Negative charged surface: 174.597  Volume: 212.625
  Hydrophobic surface: 295.882  Hydrophilic surface: 134.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00426086
ASINEX-ZINC04993476