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MAYBRIDGE-ZINC02144819

 MMsINC code: MMs02158432
Type: Neutral
Formula: C10H10N2O6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(CCC)c([N+](=O)[O-])c1
InChI:   InChI=1/C10H10N2O6/c1-2-3-7-8(11(15)16)4-6(10(13)14)5-9(7)12(17)18/h4-5H,2-3H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.198 g/mol  logS: -4.12565  SlogP: 2.15367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529077  Sterimol/B1: 2.44226  Sterimol/B2: 3.15226  Sterimol/B3: 5.12526
  Sterimol/B4: 5.55031  Sterimol/L: 12.899 
 
 Surface and Volume Properties
  Accessible surface: 418.438  Positive charged surface: 187.814  Negative charged surface: 230.624  Volume: 203.625
  Hydrophobic surface: 171.83  Hydrophilic surface: 246.608
 
 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


MMs02158433
MAYBRIDGE-ZINC02144819