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ASINEX-ZINC01871144

 MMsINC code: MMs00259314
Type: Neutral
Formula: C12H16O3
SMILES:   O(CCCC(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C12H16O3/c1-9-5-6-11(10(2)8-9)15-7-3-4-12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.14918  SlogP: 2.54704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01978  Sterimol/B1: 2.51226  Sterimol/B2: 2.51306  Sterimol/B3: 2.97715
  Sterimol/B4: 5.77362  Sterimol/L: 15.5594 
 
 Surface and Volume Properties
  Accessible surface: 457.582  Positive charged surface: 299.494  Negative charged surface: 158.089  Volume: 212.5
  Hydrophobic surface: 355.977  Hydrophilic surface: 101.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00259315
ASINEX-ZINC01871144