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PUBCHEM-ZINC01530424

 MMsINC code: MMs02813326
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(N)CCNC(=O)C
InChI:   InChI=1/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.34056  SlogP: -1.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701207  Sterimol/B1: 2.61161  Sterimol/B2: 2.88112  Sterimol/B3: 3.14356
  Sterimol/B4: 4.14839  Sterimol/L: 12.1812 
 
 Surface and Volume Properties
  Accessible surface: 360.239  Positive charged surface: 239.553  Negative charged surface: 120.686  Volume: 150.75
  Hydrophobic surface: 158.768  Hydrophilic surface: 201.471
 
 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.