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PUBCHEM-ZINC02047998

 MMsINC code: MMs02865647
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)c1ccc(cc1)CC(NC(=O)C)C
InChI:   InChI=1/C12H15NO3/c1-8(13-9(2)14)7-10-3-5-11(6-4-10)12(15)16/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.89645  SlogP: 1.45187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114999  Sterimol/B1: 2.67461  Sterimol/B2: 3.37215  Sterimol/B3: 3.63129
  Sterimol/B4: 6.45941  Sterimol/L: 12.5862 
 
 Surface and Volume Properties
  Accessible surface: 443.696  Positive charged surface: 267.276  Negative charged surface: 176.419  Volume: 218.625
  Hydrophobic surface: 287.1  Hydrophilic surface: 156.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02865648
PUBCHEM-ZINC02047998