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PUBCHEM-ZINC03677044

 MMsINC code: MMs03039155
Type: Neutral
Formula: C12H17NO4
SMILES:   O(C)c1cc(ccc1OC)C(N)(CC)C(O)=O
InChI:   InChI=1/C12H17NO4/c1-4-12(13,11(14)15)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4,13H2,1-3H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.67538  SlogP: 1.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124582  Sterimol/B1: 2.41155  Sterimol/B2: 4.15575  Sterimol/B3: 5.05374
  Sterimol/B4: 5.6201  Sterimol/L: 13.0468 
 
 Surface and Volume Properties
  Accessible surface: 458.337  Positive charged surface: 344.483  Negative charged surface: 113.855  Volume: 229.5
  Hydrophobic surface: 306.432  Hydrophilic surface: 151.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03039156
PUBCHEM-ZINC03677044