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PUBCHEM-ZINC05998149

 MMsINC code: MMs03482169
Type: Neutral
Formula: C9H9NO4
SMILES:   O1c2c(N(O)C(=O)C1OC)cccc2
InChI:   InChI=1/C9H9NO4/c1-13-9-8(11)10(12)6-4-2-3-5-7(6)14-9/h2-5,9,12H,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.61295  SlogP: 0.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876552  Sterimol/B1: 2.49541  Sterimol/B2: 2.84145  Sterimol/B3: 3.593
  Sterimol/B4: 6.38064  Sterimol/L: 10.9152 
 
 Surface and Volume Properties
  Accessible surface: 366.657  Positive charged surface: 230.598  Negative charged surface: 136.059  Volume: 170.25
  Hydrophobic surface: 259.431  Hydrophilic surface: 107.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.