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PUBCHEM-ZINC03995852

 MMsINC code: MMs03086508
Type: Neutral
Formula: C8H11NO6
SMILES:   OC(=O)C1CC(N)(CC1C(O)=O)C(O)=O
InChI:   InChI=1/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: 0.66524  SlogP: -1.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24444  Sterimol/B1: 2.8072  Sterimol/B2: 2.89826  Sterimol/B3: 3.92549
  Sterimol/B4: 6.62706  Sterimol/L: 10.5169 
 
 Surface and Volume Properties
  Accessible surface: 380.081  Positive charged surface: 232.776  Negative charged surface: 147.305  Volume: 176.875
  Hydrophobic surface: 77.7163  Hydrophilic surface: 302.3647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03086509
PUBCHEM-ZINC03995852