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IBS-ZINC00485469

 MMsINC code: MMs01736706
Type: Neutral
Formula: C12H15NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=121.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.251 g/mol  logS: -1.58754  SlogP: -1.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267682  Sterimol/B1: 4.22294  Sterimol/B2: 4.33409  Sterimol/B3: 4.62546
  Sterimol/B4: 5.08299  Sterimol/L: 12.1241 
 
 Surface and Volume Properties
  Accessible surface: 471.131  Positive charged surface: 299.449  Negative charged surface: 171.682  Volume: 245.625
  Hydrophobic surface: 245.612  Hydrophilic surface: 225.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01736707
IBS-ZINC00485469