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PUBCHEM-ZINC05934859

 MMsINC code: MMs03452443
Type: Neutral
Formula: C8H7NO4
SMILES:   O1c2c(N(O)C(=O)C1O)cccc2
InChI:   InChI=1/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -1.26777  SlogP: 0.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654981  Sterimol/B1: 2.7517  Sterimol/B2: 2.81821  Sterimol/B3: 3.67586
  Sterimol/B4: 4.61704  Sterimol/L: 10.1495 
 
 Surface and Volume Properties
  Accessible surface: 342.576  Positive charged surface: 188.605  Negative charged surface: 153.971  Volume: 150.5
  Hydrophobic surface: 190.338  Hydrophilic surface: 152.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.