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NCID-ZINC01684371

 MMsINC code: MMs02317818
Type: Neutral
Formula: C10H11NO6S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)CC(OC)=O
InChI:   InChI=1/C10H11NO6S/c1-17-10(12)7-18(15,16)6-8-2-4-9(5-3-8)11(13)14/h2-5H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=47.4461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.265 g/mol  logS: -2.66801  SlogP: 0.949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616545  Sterimol/B1: 2.37435  Sterimol/B2: 3.61554  Sterimol/B3: 3.6245
  Sterimol/B4: 4.09391  Sterimol/L: 16.3938 
 
 Surface and Volume Properties
  Accessible surface: 467.401  Positive charged surface: 251.436  Negative charged surface: 215.965  Volume: 219.75
  Hydrophobic surface: 292.931  Hydrophilic surface: 174.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.