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PUBCHEM-ZINC04202316

 MMsINC code: MMs03098700
Type: Neutral
Formula: C8H7NO5
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(cc1)CO
InChI:   InChI=1/C8H7NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-3,10H,4H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.91553  SlogP: 1.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120518  Sterimol/B1: 2.37432  Sterimol/B2: 2.37579  Sterimol/B3: 2.58766
  Sterimol/B4: 6.38892  Sterimol/L: 11.3793 
 
 Surface and Volume Properties
  Accessible surface: 354.761  Positive charged surface: 178.023  Negative charged surface: 176.737  Volume: 158.875
  Hydrophobic surface: 134.86  Hydrophilic surface: 219.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03098701
PUBCHEM-ZINC04202316