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IBS-ZINC04023119

 MMsINC code: MMs01874269
Type: Neutral
Formula: C13H20N2O5
SMILES:   OC(C(O)CN(N=O)c1cc(C)c(cc1)C)C(O)CO
InChI:   InChI=1/C13H20N2O5/c1-8-3-4-10(5-9(8)2)15(14-20)6-11(17)13(19)12(18)7-16/h3-5,11-13,16-19H,6-7H2,1-2H3/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=116.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -1.75237  SlogP: -0.13376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055129  Sterimol/B1: 2.47795  Sterimol/B2: 3.11592  Sterimol/B3: 3.20744
  Sterimol/B4: 7.5807  Sterimol/L: 15.4661 
 
 Surface and Volume Properties
  Accessible surface: 507.21  Positive charged surface: 304.712  Negative charged surface: 202.497  Volume: 263.125
  Hydrophobic surface: 374.286  Hydrophilic surface: 132.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.