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ACROSORGANICS-ZINC01529745

 MMsINC code: MMs00008889
Type: Neutral
Formula: C12H9N2O8P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)(O)=O
InChI:   InChI=1/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)

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Potential Energy
Epot(MMFF94)=60.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.184 g/mol  logS: -4.50538  SlogP: 1.991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475309  Sterimol/B1: 2.5933  Sterimol/B2: 3.20562  Sterimol/B3: 3.62947
  Sterimol/B4: 4.8472  Sterimol/L: 17.0126 
 
 Surface and Volume Properties
  Accessible surface: 519.615  Positive charged surface: 188.696  Negative charged surface: 330.919  Volume: 256.25
  Hydrophobic surface: 275.745  Hydrophilic surface: 243.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.