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PUBCHEM-ZINC05923008

 MMsINC code: MMs03444855
Type: Neutral
Formula: C8H16N2O4
SMILES:   O(CC(CC)COC(=O)N)C(=O)NC
InChI:   InChI=1/C8H16N2O4/c1-3-6(4-13-7(9)11)5-14-8(12)10-2/h6H,3-5H2,1-2H3,(H2,9,11)(H,10,12)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -1.11407  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399896  Sterimol/B1: 2.4842  Sterimol/B2: 2.88045  Sterimol/B3: 3.00621
  Sterimol/B4: 5.87985  Sterimol/L: 15.1721 
 
 Surface and Volume Properties
  Accessible surface: 432.821  Positive charged surface: 340.038  Negative charged surface: 92.7831  Volume: 194.875
  Hydrophobic surface: 234.046  Hydrophilic surface: 198.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.