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PUBCHEM-ZINC02003024

 MMsINC code: MMs02844698
Type: Neutral
Formula: C9H10NO7PS
SMILES:   S=P(Oc1cc(C(O)=O)c([N+](=O)[O-])cc1)(OC)OC
InChI:   InChI=1/C9H10NO7PS/c1-15-18(19,16-2)17-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=68.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.219 g/mol  logS: -3.58093  SlogP: 2.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820105  Sterimol/B1: 2.40258  Sterimol/B2: 2.55482  Sterimol/B3: 4.31957
  Sterimol/B4: 6.2965  Sterimol/L: 13.801 
 
 Surface and Volume Properties
  Accessible surface: 468.657  Positive charged surface: 258.741  Negative charged surface: 209.916  Volume: 232.625
  Hydrophobic surface: 243.074  Hydrophilic surface: 225.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02844699
PUBCHEM-ZINC02003024