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PUBCHEM-ZINC00417945

 MMsINC code: MMs02679906
Type: Neutral
Formula: C13H12N2O3
SMILES:   OC(=O)CCC(=O)Nc1c2c(ncc1)cccc2
InChI:   InChI=1/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-8-14-10-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -1.93519  SlogP: 2.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142811  Sterimol/B1: 2.55858  Sterimol/B2: 2.73348  Sterimol/B3: 2.85838
  Sterimol/B4: 7.23007  Sterimol/L: 15.5966 
 
 Surface and Volume Properties
  Accessible surface: 460.571  Positive charged surface: 282.504  Negative charged surface: 172.531  Volume: 223.5
  Hydrophobic surface: 309.099  Hydrophilic surface: 151.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02679907
PUBCHEM-ZINC00417945