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ASINEX-ZINC04305393

 MMsINC code: MMs00323766
Type: Neutral
Formula: C14H6N2O8
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c([N+](=O)[O-])ccc3O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)10-6(16(23)24)2-4-8(18)12(10)13(9)19/h1-4,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.208 g/mol  logS: -4.74156  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119377  Sterimol/B1: 2.65754  Sterimol/B2: 2.6578  Sterimol/B3: 4.9455
  Sterimol/B4: 4.97161  Sterimol/L: 12.5036 
 
 Surface and Volume Properties
  Accessible surface: 459.559  Positive charged surface: 186.989  Negative charged surface: 272.57  Volume: 244.875
  Hydrophobic surface: 199.065  Hydrophilic surface: 260.494
 
 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: no related molecules available.