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NCID-ZINC01700830

 MMsINC code: MMs02330438
Type: Neutral
Formula: C13H14N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1c2c(cccc2)C(=O)NC1=O
InChI:   InChI=1/C13H14N2O6/c16-5-8-9(17)10(18)12(21-8)15-7-4-2-1-3-6(7)11(19)14-13(15)20/h1-4,8-10,12,16-18H,5H2,(H,14,19,20)/t8-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=106.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.263 g/mol  logS: -1.3965  SlogP: -1.2046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710832  Sterimol/B1: 2.97134  Sterimol/B2: 3.89907  Sterimol/B3: 3.96447
  Sterimol/B4: 5.82339  Sterimol/L: 13.1474 
 
 Surface and Volume Properties
  Accessible surface: 460.016  Positive charged surface: 297.154  Negative charged surface: 162.862  Volume: 243.375
  Hydrophobic surface: 223.735  Hydrophilic surface: 236.281
 
 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


MMs02330439
NCID-ZINC01700830