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BACHEM-ZINC02384841

 MMsINC code: MMs00482902
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)CCNC(=O)C(N)C(C)C
InChI:   InChI=1/C8H16N2O3/c1-5(2)7(9)8(13)10-4-3-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.06298  SlogP: -0.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057588  Sterimol/B1: 2.27408  Sterimol/B2: 2.60127  Sterimol/B3: 3.31636
  Sterimol/B4: 5.54824  Sterimol/L: 13.4919 
 
 Surface and Volume Properties
  Accessible surface: 401.078  Positive charged surface: 270.665  Negative charged surface: 130.413  Volume: 183.375
  Hydrophobic surface: 177.08  Hydrophilic surface: 223.998
 
 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: no related molecules available.