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FRINTON-ZINC05395641

 MMsINC code: MMs01728139
Type: Neutral
Formula: C6H10N2O8
SMILES:   OC1C([N+](=O)[O-])C(O)C(O)C([N+](=O)[O-])C1O
InChI:   InChI=1/C6H10N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h1-6,9-12H/t1-,2+,3-,4+,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.152 g/mol  logS: -0.45064  SlogP: -3.2658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.559304  Sterimol/B1: 3.61648  Sterimol/B2: 3.99629  Sterimol/B3: 4.55256
  Sterimol/B4: 4.55649  Sterimol/L: 10.1716 
 
 Surface and Volume Properties
  Accessible surface: 358.224  Positive charged surface: 173.562  Negative charged surface: 184.662  Volume: 169
  Hydrophobic surface: 68.6864  Hydrophilic surface: 289.5376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01728140
FRINTON-ZINC05395641