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PUBCHEM-ZINC02530781

 MMsINC code: MMs02894685
Type: Neutral
Formula: C14H14NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C14H14NO5P/c1-2-19-21(18,14-6-4-3-5-7-14)20-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.242 g/mol  logS: -4.25476  SlogP: 2.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231215  Sterimol/B1: 2.34568  Sterimol/B2: 3.30629  Sterimol/B3: 4.78671
  Sterimol/B4: 9.62155  Sterimol/L: 11.7631 
 
 Surface and Volume Properties
  Accessible surface: 501.457  Positive charged surface: 243.71  Negative charged surface: 257.747  Volume: 268.75
  Hydrophobic surface: 355.171  Hydrophilic surface: 146.286
 
 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.