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PUBCHEM-ZINC05840672

 MMsINC code: MMs03410606
Type: Neutral
Formula: C9H12NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)C
InChI:   InChI=1/C9H12NO4PS/c1-3-13-15(2,16)14-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=56.7777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.238 g/mol  logS: -3.68418  SlogP: 2.9494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563013  Sterimol/B1: 2.45814  Sterimol/B2: 3.53635  Sterimol/B3: 4.06596
  Sterimol/B4: 4.15023  Sterimol/L: 15.1553 
 
 Surface and Volume Properties
  Accessible surface: 451.229  Positive charged surface: 214.099  Negative charged surface: 237.129  Volume: 219.125
  Hydrophobic surface: 260.05  Hydrophilic surface: 191.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.