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NCID-ZINC01594293

MMsINC code: MMs02248669

Type: Neutral
Formula: C14H13N2O8P
SMILES:   P(OCc1ccc([N+](=O)[O-])cc1)(OCc1ccc([N+](=O)[O-])cc1)(O)=O
InChI:   InChI=1/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=29.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.238 g/mol  logS: -4.63702  SlogP: 2.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837766  Sterimol/B1: 2.46211  Sterimol/B2: 4.8824  Sterimol/B3: 4.95865
  Sterimol/B4: 5.12513  Sterimol/L: 17.3903 
 
 Surface and Volume Properties
  Accessible surface: 602.311  Positive charged surface: 249.281  Negative charged surface: 353.03  Volume: 295.5
  Hydrophobic surface: 334.214  Hydrophilic surface: 268.097
 
 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


MMs02248670
NCID-ZINC01594293