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ENAMINE-ZINC02529967

MMsINC code: MMs01251626

Type: Neutral
Formula: C8H6NO3-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\O
InChI:   InChI=1/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)/p-1/b9-5+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.14 g/mol  logS: -1.43606  SlogP: -0.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53532e-08  Sterimol/B1: 2.09725  Sterimol/B2: 2.09731  Sterimol/B3: 2.48993
  Sterimol/B4: 5.05114  Sterimol/L: 12.2369 
 
 Surface and Volume Properties
  Accessible surface: 339.343  Positive charged surface: 159.932  Negative charged surface: 179.41  Volume: 147.75
  Hydrophobic surface: 158.01  Hydrophilic surface: 181.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01251627
ENAMINE-ZINC02529967