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PUBCHEM-ZINC05442482

 MMsINC code: MMs03270156
Type: Neutral
Formula: C10H14NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)OC
InChI:   InChI=1/C10H14NO5PS/c1-8(2)15-17(18,14-3)16-10-6-4-9(5-7-10)11(12)13/h4-8H,1-3H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=72.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.264 g/mol  logS: -4.26595  SlogP: 3.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520291  Sterimol/B1: 2.36249  Sterimol/B2: 3.31455  Sterimol/B3: 3.52875
  Sterimol/B4: 6.49934  Sterimol/L: 14.8778 
 
 Surface and Volume Properties
  Accessible surface: 478.583  Positive charged surface: 254.803  Negative charged surface: 223.78  Volume: 243.875
  Hydrophobic surface: 292.382  Hydrophilic surface: 186.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.