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PUBCHEM-ZINC00258319

 MMsINC code: MMs02646944
Type: Neutral
Formula: C11H11NO6S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(O)=O
InChI:   InChI=1/C11H11NO6S/c1-2-18-10(13)6-19-9-4-3-7(11(14)15)5-8(9)12(16)17/h3-5H,2,6H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=73.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.276 g/mol  logS: -3.90129  SlogP: 1.9482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0093914  Sterimol/B1: 2.37692  Sterimol/B2: 2.37769  Sterimol/B3: 3.32178
  Sterimol/B4: 6.39632  Sterimol/L: 16.5838 
 
 Surface and Volume Properties
  Accessible surface: 493.24  Positive charged surface: 261.266  Negative charged surface: 231.975  Volume: 235.625
  Hydrophobic surface: 238.182  Hydrophilic surface: 255.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02646945
PUBCHEM-ZINC00258319