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PUBCHEM-ZINC06520488

 MMsINC code: MMs03778935
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1cc(cc([N+](=O)[O-])c1C)C(O)=O
InChI:   InChI=1/C8H7NO5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.94303  SlogP: 1.30702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247126  Sterimol/B1: 2.19798  Sterimol/B2: 2.60765  Sterimol/B3: 3.84154
  Sterimol/B4: 5.55077  Sterimol/L: 10.7698 
 
 Surface and Volume Properties
  Accessible surface: 359.082  Positive charged surface: 174.842  Negative charged surface: 184.24  Volume: 157.875
  Hydrophobic surface: 145.999  Hydrophilic surface: 213.083
 
 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


MMs03778936
PUBCHEM-ZINC06520488