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PUBCHEM-ZINC05998414

 MMsINC code: MMs03482454
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8589 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: 0.0789493  Sterimol/B1: 2.52627  Sterimol/B2: 3.57039  Sterimol/B3: 3.64601
  Sterimol/B4: 6.19141  Sterimol/L: 15.9099 
 
 Surface and Volume Properties
  Accessible surface: 491.399  Positive charged surface: 241.413  Negative charged surface: 249.986  Volume: 251.375
  Hydrophobic surface: 378.703  Hydrophilic surface: 112.696
 
 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.