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PUBCHEM-ZINC05368818

 MMsINC code: MMs03249546
Type: Neutral
Formula: C8H13NO6
SMILES:   OC(=O)CCCN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C8H13NO6/c10-6(11)2-1-3-9(4-7(12)13)5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=41.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.44036  SlogP: -0.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889454  Sterimol/B1: 2.94709  Sterimol/B2: 3.22463  Sterimol/B3: 5.07233
  Sterimol/B4: 5.11959  Sterimol/L: 12.1796 
 
 Surface and Volume Properties
  Accessible surface: 425.25  Positive charged surface: 274.721  Negative charged surface: 150.529  Volume: 188.75
  Hydrophobic surface: 139.605  Hydrophilic surface: 285.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03249547
PUBCHEM-ZINC05368818