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IFLAB-ZINC04367691

 MMsINC code: MMs02047877
Type: Neutral
Formula: C13H16N2O8
SMILES:   O1C(CO)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C13H16N2O8/c1-6(17)21-10-8(5-16)23-12(11(10)22-7(2)18)15-4-3-9(19)14-13(15)20/h3-4,8,10-12,16H,5H2,1-2H3,(H,14,19,20)/t8-,10+,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.277 g/mol  logS: -1.10779  SlogP: -1.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146629  Sterimol/B1: 3.93594  Sterimol/B2: 4.26953  Sterimol/B3: 4.49379
  Sterimol/B4: 6.42381  Sterimol/L: 13.5934 
 
 Surface and Volume Properties
  Accessible surface: 522.015  Positive charged surface: 301.565  Negative charged surface: 220.45  Volume: 272.125
  Hydrophobic surface: 269.377  Hydrophilic surface: 252.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.