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PUBCHEM-ZINC03748180

 MMsINC code: MMs03068705
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1cc(ccc1C)C
InChI:   InChI=1/C12H12N2O2/c1-7-3-4-8(2)9(5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.28626  SlogP: 2.39174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122878  Sterimol/B1: 2.24534  Sterimol/B2: 2.51231  Sterimol/B3: 2.51514
  Sterimol/B4: 7.263  Sterimol/L: 13.4766 
 
 Surface and Volume Properties
  Accessible surface: 429.061  Positive charged surface: 249.524  Negative charged surface: 179.537  Volume: 206.125
  Hydrophobic surface: 274.203  Hydrophilic surface: 154.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03068706
PUBCHEM-ZINC03748180