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PUBCHEM-ZINC00543065

 MMsINC code: MMs02701247
Type: Ionized
Formula: C14H19N2O3-
SMILES:   O=C([O-])C(NC(=O)NCc1ccc(cc1)C)C(C)C
InChI:   InChI=1/C14H20N2O3/c1-9(2)12(13(17)18)16-14(19)15-8-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -2.83319  SlogP: 0.83512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761015  Sterimol/B1: 3.14713  Sterimol/B2: 3.86905  Sterimol/B3: 4.46591
  Sterimol/B4: 4.72482  Sterimol/L: 16.2563 
 
 Surface and Volume Properties
  Accessible surface: 527.228  Positive charged surface: 318.936  Negative charged surface: 208.292  Volume: 264
  Hydrophobic surface: 360.369  Hydrophilic surface: 166.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02701246
PUBCHEM-ZINC00543065