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ASINEX-ZINC03164279

 MMsINC code: MMs00287544
Type: Neutral
Formula: C10H8O3
SMILES:   O(CC#C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H8O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -2.32331  SlogP: 1.39681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781874  Sterimol/B1: 2.37446  Sterimol/B2: 2.37565  Sterimol/B3: 3.54269
  Sterimol/B4: 3.97023  Sterimol/L: 14.2292 
 
 Surface and Volume Properties
  Accessible surface: 388.879  Positive charged surface: 184.428  Negative charged surface: 204.451  Volume: 170.875
  Hydrophobic surface: 253.798  Hydrophilic surface: 135.081
 
 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


MMs00287545
ASINEX-ZINC03164279