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PUBCHEM-ZINC02023546

 MMsINC code: MMs02857331
Type: Neutral
Formula: C18H14NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccccc1)(Oc1ccccc1)=O
InChI:   InChI=1/C18H14NO6P/c20-19(21)15-11-13-18(14-12-15)25-26(22,23-16-7-3-1-4-8-16)24-17-9-5-2-6-10-17/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.285 g/mol  logS: -5.76241  SlogP: 4.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628655  Sterimol/B1: 2.21566  Sterimol/B2: 3.45785  Sterimol/B3: 4.11394
  Sterimol/B4: 8.35152  Sterimol/L: 15.8505 
 
 Surface and Volume Properties
  Accessible surface: 564.452  Positive charged surface: 252.499  Negative charged surface: 311.953  Volume: 317
  Hydrophobic surface: 437.953  Hydrophilic surface: 126.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.