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NCID-ZINC01751284

 MMsINC code: MMs02362191
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1
InChI:   InChI=1/C12H16N2O3/c1-12(2,3)14-11(17)13-9-6-4-5-8(7-9)10(15)16/h4-7H,1-3H3,(H,15,16)(H2,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.37922  SlogP: 2.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615104  Sterimol/B1: 2.57208  Sterimol/B2: 3.0148  Sterimol/B3: 4.09959
  Sterimol/B4: 6.16962  Sterimol/L: 13.5857 
 
 Surface and Volume Properties
  Accessible surface: 461.033  Positive charged surface: 292.813  Negative charged surface: 168.221  Volume: 229.5
  Hydrophobic surface: 264.586  Hydrophilic surface: 196.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02362192
NCID-ZINC01751284