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NCID-ZINC04715028

 MMsINC code: MMs02395968
Type: Neutral
Formula: C12H16N2O5
SMILES:   OC(C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H16N2O5/c15-5-8(16)9(17)10(18)11(19)12-13-6-3-1-2-4-7(6)14-12/h1-4,8-11,15-19H,5H2,(H,13,14)/t8-,9+,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.59726  SlogP: -1.2332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06177  Sterimol/B1: 3.02281  Sterimol/B2: 3.51504  Sterimol/B3: 4.28405
  Sterimol/B4: 4.64814  Sterimol/L: 16.1842 
 
 Surface and Volume Properties
  Accessible surface: 483.051  Positive charged surface: 307.176  Negative charged surface: 175.875  Volume: 238.625
  Hydrophobic surface: 262.311  Hydrophilic surface: 220.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.