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ASINEX-ZINC04993475

 MMsINC code: MMs00426083
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3133 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: 0.0948445  Sterimol/B1: 3.06983  Sterimol/B2: 3.71334  Sterimol/B3: 4.21913
  Sterimol/B4: 4.648  Sterimol/L: 13.9803 
 
 Surface and Volume Properties
  Accessible surface: 431.216  Positive charged surface: 258.974  Negative charged surface: 172.242  Volume: 213
  Hydrophobic surface: 298.094  Hydrophilic surface: 133.122
 
 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


MMs00426084
ASINEX-ZINC04993475