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ALFAAESAR-ZINC02019886

 MMsINC code: MMs00022372
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC(=O)C(NC(=O)C)CCC(=O)N
InChI:   InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.12856  SlogP: -1.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889305  Sterimol/B1: 2.31206  Sterimol/B2: 2.58658  Sterimol/B3: 3.39482
  Sterimol/B4: 7.43492  Sterimol/L: 11.4541 
 
 Surface and Volume Properties
  Accessible surface: 385.324  Positive charged surface: 247.754  Negative charged surface: 137.57  Volume: 167.625
  Hydrophobic surface: 147.471  Hydrophilic surface: 237.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00022373
ALFAAESAR-ZINC02019886