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NCID-ZINC04918802

 MMsINC code: MMs02416181
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(O)C(O)CC1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O6/c13-4-6-9(16)5(14)3-8(18-6)12-2-1-7(15)11-10(12)17/h1-2,5-6,8-9,13-14,16H,3-4H2,(H,11,15,17)/t5-,6+,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: -0.07342  SlogP: -2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182626  Sterimol/B1: 3.06966  Sterimol/B2: 3.99156  Sterimol/B3: 4.23517
  Sterimol/B4: 4.94102  Sterimol/L: 10.9899 
 
 Surface and Volume Properties
  Accessible surface: 406.792  Positive charged surface: 284.364  Negative charged surface: 122.428  Volume: 212.25
  Hydrophobic surface: 189.407  Hydrophilic surface: 217.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.