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AURORAFEINCHEMIE-ZINC03956721

 MMsINC code: MMs00458459
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)=113.374 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: 0.132432  Sterimol/B1: 3.2889  Sterimol/B2: 3.86731  Sterimol/B3: 4.07275
  Sterimol/B4: 6.12412  Sterimol/L: 12.3278 
 
 Surface and Volume Properties
  Accessible surface: 483.141  Positive charged surface: 298.89  Negative charged surface: 184.251  Volume: 248
  Hydrophobic surface: 247.138  Hydrophilic surface: 236.003
 
 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: no related molecules available.