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NCID-ZINC05004532

 MMsINC code: MMs02426755
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C2C(N(C)C1=O)C(O)C1N(C)C(OC1C2O)=O
InChI:   InChI=1/C10H14N2O6/c1-11-3-5(13)4-8(18-10(16)12(4)2)6(14)7(3)17-9(11)15/h3-8,13-14H,1-2H3/t3-,4+,5-,6-,7+,8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: 0.08122  SlogP: -1.6398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872923  Sterimol/B1: 2.05197  Sterimol/B2: 2.75391  Sterimol/B3: 3.06276
  Sterimol/B4: 7.31313  Sterimol/L: 12.4312 
 
 Surface and Volume Properties
  Accessible surface: 415.512  Positive charged surface: 293.004  Negative charged surface: 122.509  Volume: 212.625
  Hydrophobic surface: 207.645  Hydrophilic surface: 207.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02426756
NCID-ZINC05004532