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PUBCHEM-ZINC03677014

 MMsINC code: MMs03039111
Type: Neutral
Formula: C12H17NO3
SMILES:   O(CC)c1ccc(cc1)C(N)(CC)C(O)=O
InChI:   InChI=1/C12H17NO3/c1-3-12(13,11(14)15)9-5-7-10(8-6-9)16-4-2/h5-8H,3-4,13H2,1-2H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.272 g/mol  logS: -1.95221  SlogP: 2.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874276  Sterimol/B1: 2.37063  Sterimol/B2: 2.43284  Sterimol/B3: 4.95256
  Sterimol/B4: 5.13826  Sterimol/L: 13.8588 
 
 Surface and Volume Properties
  Accessible surface: 452.545  Positive charged surface: 301.258  Negative charged surface: 151.287  Volume: 223.75
  Hydrophobic surface: 286.871  Hydrophilic surface: 165.674
 
 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


MMs03039112
PUBCHEM-ZINC03677014