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ACROSORGANICS-ZINC04786935

 MMsINC code: MMs00018564
Type: Neutral
Formula: C14H6N2O8
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3[N+](=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0293 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: 0.0124785  Sterimol/B1: 2.63832  Sterimol/B2: 2.70868  Sterimol/B3: 4.60318
  Sterimol/B4: 5.22281  Sterimol/L: 12.2269 
 
 Surface and Volume Properties
  Accessible surface: 452.586  Positive charged surface: 178.169  Negative charged surface: 274.417  Volume: 244.5
  Hydrophobic surface: 201.489  Hydrophilic surface: 251.097
 
 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.