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ACROSORGANICS-ZINC01687028

 MMsINC code: MMs00010937
Type: Neutral
Formula: C8H6N2O6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -3.09521  SlogP: 1.50962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013588  Sterimol/B1: 2.09364  Sterimol/B2: 2.50929  Sterimol/B3: 5.08694
  Sterimol/B4: 5.55302  Sterimol/L: 10.7476 
 
 Surface and Volume Properties
  Accessible surface: 372.015  Positive charged surface: 141.368  Negative charged surface: 230.647  Volume: 170
  Hydrophobic surface: 132.771  Hydrophilic surface: 239.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00010938
ACROSORGANICS-ZINC01687028