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PUBCHEM-ZINC06069515

 MMsINC code: MMs03522420
Type: Neutral
Formula: C11H16N2O6
SMILES:   O1C(CO)C(O)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O6/c1-5-3-13(11(18)12-10(5)17)8-2-6(15)9(16)7(4-14)19-8/h3,6-9,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -0.09037  SlogP: -1.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14754  Sterimol/B1: 2.30414  Sterimol/B2: 5.03407  Sterimol/B3: 5.26556
  Sterimol/B4: 5.39388  Sterimol/L: 13.1631 
 
 Surface and Volume Properties
  Accessible surface: 471.155  Positive charged surface: 324.086  Negative charged surface: 147.069  Volume: 230.375
  Hydrophobic surface: 222.356  Hydrophilic surface: 248.799
 
 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.