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PUBCHEM-ZINC04102302

 MMsINC code: MMs03091802
Type: Neutral
Formula: C9H18N2O5
SMILES:   OC(C(N)CCCC(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16)/t5-,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=31.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.252 g/mol  logS: 0.75037  SlogP: -1.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753406  Sterimol/B1: 3.24368  Sterimol/B2: 3.47688  Sterimol/B3: 3.53968
  Sterimol/B4: 3.80369  Sterimol/L: 15.7108 
 
 Surface and Volume Properties
  Accessible surface: 460.337  Positive charged surface: 319.794  Negative charged surface: 140.543  Volume: 215.375
  Hydrophobic surface: 139.825  Hydrophilic surface: 320.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.