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ENAMINE-ZINC03121463

 MMsINC code: MMs01290618
Type: Tautomer
Formula: C13H17NO3
SMILES:   OC(=O)CC(NC(=O)C(C)C)c1ccccc1
InChI:   InChI=1/C13H17NO3/c1-9(2)13(17)14-11(8-12(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -1.81967  SlogP: 2.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226508  Sterimol/B1: 2.51002  Sterimol/B2: 3.79879  Sterimol/B3: 4.62171
  Sterimol/B4: 7.70667  Sterimol/L: 11.5563 
 
 Surface and Volume Properties
  Accessible surface: 467.712  Positive charged surface: 290.044  Negative charged surface: 177.668  Volume: 235.25
  Hydrophobic surface: 312.097  Hydrophilic surface: 155.615
 
 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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Parent related molecule:


MMs01290617
ENAMINE-ZINC03121463