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NCID-ZINC05733386

 MMsINC code: MMs02492090
Type: Neutral
Formula: C11H20N2O8
SMILES:   O1CC(O)C(O)C(O)C1(O)CN(N=O)C(C(C)C)C(O)=O
InChI:   InChI=1/C11H20N2O8/c1-5(2)7(10(17)18)13(12-20)4-11(19)9(16)8(15)6(14)3-21-11/h5-9,14-16,19H,3-4H2,1-2H3,(H,17,18)/t6-,7-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=115.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.287 g/mol  logS: -0.0547  SlogP: -2.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15846  Sterimol/B1: 2.36275  Sterimol/B2: 2.95185  Sterimol/B3: 5.24294
  Sterimol/B4: 5.66524  Sterimol/L: 13.5497 
 
 Surface and Volume Properties
  Accessible surface: 480.721  Positive charged surface: 336.55  Negative charged surface: 144.171  Volume: 260.25
  Hydrophobic surface: 247.47  Hydrophilic surface: 233.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02492091
NCID-ZINC05733386