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PUBCHEM-ZINC02017449

 MMsINC code: MMs02853246
Type: Neutral
Formula: C16H12N2O6
SMILES:   o1c(ccc1[N+](=O)[O-])-c1noc(-c2ccccc2)c1C(OCC)=O
InChI:   InChI=1/C16H12N2O6/c1-2-22-16(19)13-14(11-8-9-12(23-11)18(20)21)17-24-15(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.28 g/mol  logS: -6.19947  SlogP: 3.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066213  Sterimol/B1: 2.11859  Sterimol/B2: 2.51867  Sterimol/B3: 5.15026
  Sterimol/B4: 8.7114  Sterimol/L: 16.1972 
 
 Surface and Volume Properties
  Accessible surface: 555.189  Positive charged surface: 261.065  Negative charged surface: 294.124  Volume: 282.625
  Hydrophobic surface: 367.677  Hydrophilic surface: 187.512
 
 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.