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ASINEX-ZINC03898644

 MMsINC code: MMs00292710
Type: Neutral
Formula: C12H16N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-3-1-2-4-7(6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.267 g/mol  logS: -1.33362  SlogP: -1.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13681  Sterimol/B1: 2.48442  Sterimol/B2: 3.57258  Sterimol/B3: 4.71111
  Sterimol/B4: 5.99211  Sterimol/L: 12.5357 
 
 Surface and Volume Properties
  Accessible surface: 488.27  Positive charged surface: 301.587  Negative charged surface: 186.683  Volume: 250.25
  Hydrophobic surface: 254.466  Hydrophilic surface: 233.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.