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PUBCHEM-ZINC00486582

 MMsINC code: MMs02691861
Type: Neutral
Formula: C14H11NO5
SMILES:   O(C(=O)COc1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11NO5/c16-14(10-19-11-6-2-1-3-7-11)20-13-9-5-4-8-12(13)15(17)18/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.244 g/mol  logS: -4.36599  SlogP: 2.5792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639749  Sterimol/B1: 3.55611  Sterimol/B2: 4.01787  Sterimol/B3: 4.02515
  Sterimol/B4: 5.06346  Sterimol/L: 16.2467 
 
 Surface and Volume Properties
  Accessible surface: 493.883  Positive charged surface: 239.187  Negative charged surface: 254.696  Volume: 240
  Hydrophobic surface: 386.309  Hydrophilic surface: 107.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.