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PUBCHEM-ZINC05862900

 MMsINC code: MMs03422629
Type: Neutral
Formula: C9H12NO5PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)OC
InChI:   InChI=1/C9H12NO5PS/c1-3-14-16(17,13-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.237 g/mol  logS: -3.93874  SlogP: 2.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630766  Sterimol/B1: 2.79421  Sterimol/B2: 2.9011  Sterimol/B3: 4.24817
  Sterimol/B4: 6.03362  Sterimol/L: 15.0063 
 
 Surface and Volume Properties
  Accessible surface: 465.771  Positive charged surface: 248.709  Negative charged surface: 217.062  Volume: 227.125
  Hydrophobic surface: 293.62  Hydrophilic surface: 172.151
 
 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.