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NCID-ZINC05733386

 MMsINC code: MMs02492091
Type: Ionized
Formula: C11H18N2O8-2
SMILES:   O1CC(O)C(O)C([O-])C1(O)CN(N=O)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C11H19N2O8/c1-5(2)7(10(17)18)13(12-20)4-11(19)9(16)8(15)6(14)3-21-11/h5-9,14-15,19H,3-4H2,1-2H3,(H,17,18)/q-1/p-1/t6-,7-,8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.271 g/mol  logS: -0.38667  SlogP: -3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127217  Sterimol/B1: 2.5814  Sterimol/B2: 3.00733  Sterimol/B3: 4.83435
  Sterimol/B4: 6.64678  Sterimol/L: 13.5789 
 
 Surface and Volume Properties
  Accessible surface: 467.534  Positive charged surface: 266.971  Negative charged surface: 200.563  Volume: 256.125
  Hydrophobic surface: 273.385  Hydrophilic surface: 194.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  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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MMs02492090
NCID-ZINC05733386