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ASINEX-ZINC00203312

 MMsINC code: MMs00091622
Type: Neutral
Formula: C10H12O3
SMILES:   O(CCC(O)=O)c1ccccc1C
InChI:   InChI=1/C10H12O3/c1-8-4-2-3-5-9(8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.47349  SlogP: 1.84852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223568  Sterimol/B1: 1.969  Sterimol/B2: 2.37864  Sterimol/B3: 2.51212
  Sterimol/B4: 6.83493  Sterimol/L: 13.0348 
 
 Surface and Volume Properties
  Accessible surface: 396.249  Positive charged surface: 246.105  Negative charged surface: 150.144  Volume: 179
  Hydrophobic surface: 297.047  Hydrophilic surface: 99.202
 
 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


MMs00091623
ASINEX-ZINC00203312