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PUBCHEM-ZINC06524838

 MMsINC code: MMs03782885
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(CO)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O6/c13-3-5-6(4-14)18-9(8(5)16)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)=50.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: 0.05202  SlogP: -2.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125748  Sterimol/B1: 2.37927  Sterimol/B2: 3.11913  Sterimol/B3: 4.45161
  Sterimol/B4: 5.69057  Sterimol/L: 13.2251 
 
 Surface and Volume Properties
  Accessible surface: 435.263  Positive charged surface: 293.425  Negative charged surface: 141.838  Volume: 211.875
  Hydrophobic surface: 194.926  Hydrophilic surface: 240.337
 
 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.