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NCID-ZINC04900214

 MMsINC code: MMs02414780
Type: Neutral
Formula: C11H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C=CC1=O)C(=O)N
InChI:   InChI=1/C11H14N2O6/c12-10(18)5-1-2-7(15)13(3-5)11-9(17)8(16)6(4-14)19-11/h1-3,6,8-9,11,14,16-17H,4H2,(H2,12,18)/t6-,8+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.241 g/mol  logS: -0.43709  SlogP: -2.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698528  Sterimol/B1: 3.27963  Sterimol/B2: 3.54975  Sterimol/B3: 3.96919
  Sterimol/B4: 5.60721  Sterimol/L: 12.4411 
 
 Surface and Volume Properties
  Accessible surface: 452.871  Positive charged surface: 292.984  Negative charged surface: 159.887  Volume: 226.875
  Hydrophobic surface: 186.053  Hydrophilic surface: 266.818
 
 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.