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ENAMINE-ZINC04218269

 MMsINC code: MMs01535184
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)CN(CC(=O)NC(C)C)C
InChI:   InChI=1/C8H16N2O3/c1-6(2)9-7(11)4-10(3)5-8(12)13/h6H,4-5H2,1-3H3,(H,9,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.31126  SlogP: -0.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928172  Sterimol/B1: 2.56183  Sterimol/B2: 2.94291  Sterimol/B3: 3.51216
  Sterimol/B4: 4.43549  Sterimol/L: 13.9862 
 
 Surface and Volume Properties
  Accessible surface: 411.275  Positive charged surface: 307.59  Negative charged surface: 103.685  Volume: 186.25
  Hydrophobic surface: 239.842  Hydrophilic surface: 171.433
 
 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


MMs01535185
ENAMINE-ZINC04218269