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APOLLO-ZINC00161889

 MMsINC code: MMs00046416
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)c1cnccc1NC(=O)C(C)(C)C
InChI:   InChI=1/C11H14N2O3/c1-11(2,3)10(16)13-8-4-5-12-6-7(8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.9109  SlogP: 1.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978139  Sterimol/B1: 2.62378  Sterimol/B2: 3.97368  Sterimol/B3: 4.11918
  Sterimol/B4: 5.80615  Sterimol/L: 11.9394 
 
 Surface and Volume Properties
  Accessible surface: 418.748  Positive charged surface: 293.569  Negative charged surface: 125.179  Volume: 211
  Hydrophobic surface: 250.011  Hydrophilic surface: 168.737
 
 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


MMs00046417
APOLLO-ZINC00161889