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CHEMBLOCK-ZINC00295456

 MMsINC code: MMs00504014
Type: Tautomer
Formula: C12H13NO4
SMILES:   O(C(=O)c1ccccc1N/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C12H13NO4/c1-8(14)7-11(15)13-10-6-4-3-5-9(10)12(16)17-2/h3-7,13,15H,1-2H3/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.13764  SlogP: 1.8735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109979  Sterimol/B1: 2.47034  Sterimol/B2: 3.60979  Sterimol/B3: 4.51577
  Sterimol/B4: 7.09569  Sterimol/L: 12.1343 
 
 Surface and Volume Properties
  Accessible surface: 448.489  Positive charged surface: 300.161  Negative charged surface: 148.329  Volume: 220.25
  Hydrophobic surface: 354.942  Hydrophilic surface: 93.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00504013
CHEMBLOCK-ZINC00295456