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NCID-ZINC04544873

 MMsINC code: MMs02391090
Type: Neutral
Formula: C6H13NO6
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)/t2-,3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=76.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.53242  SlogP: -3.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106303  Sterimol/B1: 3.19956  Sterimol/B2: 3.22168  Sterimol/B3: 3.47861
  Sterimol/B4: 3.68822  Sterimol/L: 12.0209 
 
 Surface and Volume Properties
  Accessible surface: 367.571  Positive charged surface: 254.303  Negative charged surface: 113.268  Volume: 164.5
  Hydrophobic surface: 90.4049  Hydrophilic surface: 277.1661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02391091
NCID-ZINC04544873