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PUBCHEM-ZINC05350655

 MMsINC code: MMs03245495
Type: Ionized
Formula: C10H10NO5-
SMILES:   O(C(C(=O)[O-])(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H11NO5/c1-10(2,9(12)13)16-8-6-4-3-5-7(8)11(14)15/h3-6H,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.192 g/mol  logS: -3.1362  SlogP: 0.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152788  Sterimol/B1: 3.87113  Sterimol/B2: 3.89216  Sterimol/B3: 3.93882
  Sterimol/B4: 5.30307  Sterimol/L: 11.2038 
 
 Surface and Volume Properties
  Accessible surface: 404.596  Positive charged surface: 177.575  Negative charged surface: 227.02  Volume: 195
  Hydrophobic surface: 226.886  Hydrophilic surface: 177.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03245494
PUBCHEM-ZINC05350655