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PUBCHEM-ZINC01532858

 MMsINC code: MMs02813768
Type: Neutral
Formula: C8H13NO6
SMILES:   O(C(=O)CCC(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=14.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.35264  SlogP: -0.8036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368218  Sterimol/B1: 2.63902  Sterimol/B2: 2.9054  Sterimol/B3: 3.03236
  Sterimol/B4: 4.05736  Sterimol/L: 15.5896 
 
 Surface and Volume Properties
  Accessible surface: 435.291  Positive charged surface: 279.167  Negative charged surface: 156.124  Volume: 189.375
  Hydrophobic surface: 155.323  Hydrophilic surface: 279.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02813769
PUBCHEM-ZINC01532858