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MAYBRIDGE-ZINC04381589

 MMsINC code: MMs02173032
Type: Neutral
Formula: C14H8N2O6
SMILES:   O=C1N(CC(O)=O)C(=O)c2c3c1cc([N+](=O)[O-])cc3ccc2
InChI:   InChI=1/C14H8N2O6/c17-11(18)6-15-13(19)9-3-1-2-7-4-8(16(21)22)5-10(12(7)9)14(15)20/h1-5H,6H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.226 g/mol  logS: -4.59868  SlogP: 1.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044712  Sterimol/B1: 2.51398  Sterimol/B2: 2.87478  Sterimol/B3: 3.28523
  Sterimol/B4: 8.75364  Sterimol/L: 13.7517 
 
 Surface and Volume Properties
  Accessible surface: 464.181  Positive charged surface: 202.402  Negative charged surface: 250.708  Volume: 240
  Hydrophobic surface: 220.198  Hydrophilic surface: 243.983
 
 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


MMs02173033
MAYBRIDGE-ZINC04381589