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PUBCHEM-ZINC05998511

 MMsINC code: MMs03482533
Type: Neutral
Formula: C13H12NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC)(=O)c1ccccc1
InChI:   InChI=1/C13H12NO5P/c1-18-20(17,13-5-3-2-4-6-13)19-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=75.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.215 g/mol  logS: -3.92755  SlogP: 2.0684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824175  Sterimol/B1: 2.49765  Sterimol/B2: 3.53207  Sterimol/B3: 3.74603
  Sterimol/B4: 6.23179  Sterimol/L: 15.9189 
 
 Surface and Volume Properties
  Accessible surface: 490.956  Positive charged surface: 243.787  Negative charged surface: 247.169  Volume: 250.25
  Hydrophobic surface: 378.987  Hydrophilic surface: 111.969
 
 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.