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ENAMINE-ZINC03173891

 MMsINC code: MMs01295106
Type: Tautomer
Formula: C16H15NO3
SMILES:   OC(=O)c1ccccc1N(Cc1ccccc1)C(=O)C
InChI:   InChI=1/C16H15NO3/c1-12(18)17(11-13-7-3-2-4-8-13)15-10-6-5-9-14(15)16(19)20/h2-10H,11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.22564  SlogP: 3.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232812  Sterimol/B1: 2.46497  Sterimol/B2: 2.58408  Sterimol/B3: 5.34571
  Sterimol/B4: 6.59388  Sterimol/L: 12.3052 
 
 Surface and Volume Properties
  Accessible surface: 455.867  Positive charged surface: 279.628  Negative charged surface: 176.239  Volume: 258
  Hydrophobic surface: 374.945  Hydrophilic surface: 80.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01295105
ENAMINE-ZINC03173891