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CHEMDIV-ZINC00078739

 MMsINC code: MMs00831058
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1c(nnc1CC(OCC)=O)-c1ccccc1
InChI:   InChI=1/C12H12N2O3/c1-2-16-11(15)8-10-13-14-12(17-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.95414  SlogP: 1.84217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419426  Sterimol/B1: 2.79102  Sterimol/B2: 3.42133  Sterimol/B3: 3.83504
  Sterimol/B4: 4.70438  Sterimol/L: 16.214 
 
 Surface and Volume Properties
  Accessible surface: 471.812  Positive charged surface: 287.451  Negative charged surface: 184.361  Volume: 217.75
  Hydrophobic surface: 344.056  Hydrophilic surface: 127.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.