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PUBCHEM-ZINC05614023

 MMsINC code: MMs03324784
Type: Neutral
Formula: C12H15NO3
SMILES:   Oc1ccc(cc1)\C=N\C(C(C)C)C(O)=O
InChI:   InChI=1/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-3-5-10(14)6-4-9/h3-8,11,14H,1-2H3,(H,15,16)/b13-7+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.8504  SlogP: 1.9203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104229  Sterimol/B1: 2.18357  Sterimol/B2: 3.29132  Sterimol/B3: 4.25657
  Sterimol/B4: 6.41577  Sterimol/L: 13.7682 
 
 Surface and Volume Properties
  Accessible surface: 451.817  Positive charged surface: 290.765  Negative charged surface: 161.052  Volume: 217.5
  Hydrophobic surface: 272.387  Hydrophilic surface: 179.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03324785
PUBCHEM-ZINC05614023