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PUBCHEM-ZINC02575698

 MMsINC code: MMs02903540
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-/m0/s1

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Potential Energy
Epot(MMFF94)=19.3688 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: 0.257695  Sterimol/B1: 2.44998  Sterimol/B2: 4.24625  Sterimol/B3: 4.4949
  Sterimol/B4: 5.27876  Sterimol/L: 10.1522 
 
 Surface and Volume Properties
  Accessible surface: 378.822  Positive charged surface: 231.306  Negative charged surface: 147.517  Volume: 175
  Hydrophobic surface: 78.3533  Hydrophilic surface: 300.4687
 
 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


MMs02903541
PUBCHEM-ZINC02575698