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CHEMBLOCK-ZINC00036226

 MMsINC code: MMs00487355
Type: Tautomer
Formula: C14H16N2O3
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCN)C1=O)c1ccccc1
InChI:   InChI=1/C14H16N2O3/c1-9(17)11-12(10-5-3-2-4-6-10)16(8-7-15)14(19)13(11)18/h2-6,12,17H,7-8,15H2,1H3/b11-9-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -1.79342  SlogP: 1.0252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236351  Sterimol/B1: 2.60178  Sterimol/B2: 4.93244  Sterimol/B3: 5.108
  Sterimol/B4: 5.82884  Sterimol/L: 11.8717 
 
 Surface and Volume Properties
  Accessible surface: 456.369  Positive charged surface: 277.89  Negative charged surface: 178.479  Volume: 247.625
  Hydrophobic surface: 273.708  Hydrophilic surface: 182.661
 
 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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Parent related molecule:


MMs00487353
CHEMBLOCK-ZINC00036226