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PUBCHEM-ZINC05883985

 MMsINC code: MMs03427791
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(NCC1CO)NC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=14.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.96431  SlogP: -2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916216  Sterimol/B1: 3.07391  Sterimol/B2: 3.23473  Sterimol/B3: 3.39759
  Sterimol/B4: 4.57932  Sterimol/L: 13.1542 
 
 Surface and Volume Properties
  Accessible surface: 399.446  Positive charged surface: 299.223  Negative charged surface: 100.223  Volume: 187.125
  Hydrophobic surface: 207.725  Hydrophilic surface: 191.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.