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ASINEX-ZINC04384427

 MMsINC code: MMs00329138
Type: Neutral
Formula: C8H11NO3
SMILES:   o1nc(C(C)C)c(C(O)=O)c1C
InChI:   InChI=1/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)12-9-7/h4H,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.03095  SlogP: 1.80462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177365  Sterimol/B1: 2.81612  Sterimol/B2: 3.4573  Sterimol/B3: 3.6914
  Sterimol/B4: 5.54424  Sterimol/L: 10.2459 
 
 Surface and Volume Properties
  Accessible surface: 367.779  Positive charged surface: 205.51  Negative charged surface: 162.269  Volume: 161.125
  Hydrophobic surface: 223.107  Hydrophilic surface: 144.672
 
 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


MMs00329139
ASINEX-ZINC04384427