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NCID-ZINC05606319

 MMsINC code: MMs02479738
Type: Neutral
Formula: C14H6N2O8
SMILES:   Oc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)c([N+](=O)[O-])ccc1O
InChI:   InChI=1/C14H6N2O8/c17-7-4-2-6(15(21)22)10-11(7)14(20)9-5(13(10)19)1-3-8(18)12(9)16(23)24/h1-4,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5025 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: 0.0170779  Sterimol/B1: 2.52425  Sterimol/B2: 2.85691  Sterimol/B3: 2.859
  Sterimol/B4: 7.25361  Sterimol/L: 13.0262 
 
 Surface and Volume Properties
  Accessible surface: 461.162  Positive charged surface: 175.405  Negative charged surface: 285.758  Volume: 243.375
  Hydrophobic surface: 200.086  Hydrophilic surface: 261.076
 
 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.