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CHEMDIV-ZINC00142990

 MMsINC code: MMs00834614
Type: Neutral
Formula: C11H10N2O3
SMILES:   OC(=O)CCC(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C11H10N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-3,6H,4-5H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -1.69758  SlogP: 1.36158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215698  Sterimol/B1: 2.57469  Sterimol/B2: 2.91054  Sterimol/B3: 3.08516
  Sterimol/B4: 6.7072  Sterimol/L: 14.4904 
 
 Surface and Volume Properties
  Accessible surface: 435.177  Positive charged surface: 251.585  Negative charged surface: 183.592  Volume: 200.5
  Hydrophobic surface: 216.25  Hydrophilic surface: 218.927
 
 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


MMs00834615
CHEMDIV-ZINC00142990