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PUBCHEM-ZINC01998341

 MMsINC code: MMs02840746
Type: Neutral
Formula: C9H9NO4
SMILES:   O(CC(O)=O)c1ccccc1NC=O
InChI:   InChI=1/C9H9NO4/c11-6-10-7-3-1-2-4-8(7)14-5-9(12)13/h1-4,6H,5H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.52947  SlogP: 0.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168436  Sterimol/B1: 2.24939  Sterimol/B2: 2.53967  Sterimol/B3: 3.23137
  Sterimol/B4: 6.72967  Sterimol/L: 11.8256 
 
 Surface and Volume Properties
  Accessible surface: 383.737  Positive charged surface: 239.1  Negative charged surface: 144.637  Volume: 172.75
  Hydrophobic surface: 203.259  Hydrophilic surface: 180.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02840747
PUBCHEM-ZINC01998341