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NCID-ZINC01605679

 MMsINC code: MMs02257864
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(CC(=O)NCCCC(=O)N)C
InChI:   InChI=1/C8H16N2O3/c1-6(11)5-8(13)10-4-2-3-7(9)12/h6,11H,2-5H2,1H3,(H2,9,12)(H,10,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=2.64891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: -0.13195  SlogP: -0.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263609  Sterimol/B1: 2.46384  Sterimol/B2: 2.82712  Sterimol/B3: 2.8772
  Sterimol/B4: 3.7186  Sterimol/L: 15.5568 
 
 Surface and Volume Properties
  Accessible surface: 429.711  Positive charged surface: 323.71  Negative charged surface: 106.002  Volume: 184.75
  Hydrophobic surface: 208.742  Hydrophilic surface: 220.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.