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NCID-ZINC04544873

 MMsINC code: MMs02391091
Type: Ionized
Formula: C6H12NO6-
SMILES:   OC(C(N)C(=O)[O-])C(O)C(O)CO
InChI:   InChI=1/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/p-1/t2-,3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=43.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.163 g/mol  logS: 1.27197  SlogP: -4.8614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108209  Sterimol/B1: 2.95321  Sterimol/B2: 3.06199  Sterimol/B3: 3.3479
  Sterimol/B4: 4.42146  Sterimol/L: 12.1433 
 
 Surface and Volume Properties
  Accessible surface: 353.86  Positive charged surface: 219.498  Negative charged surface: 134.362  Volume: 159.125
  Hydrophobic surface: 104.707  Hydrophilic surface: 249.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02391090
NCID-ZINC04544873