logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02024142

 MMsINC code: MMs02857542
Type: Neutral
Formula: C10H11NO5
SMILES:   O(CCC)c1ccc([N+](=O)[O-])cc1C(O)=O
InChI:   InChI=1/C10H11NO5/c1-2-5-16-9-4-3-7(11(14)15)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=55.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -2.72387  SlogP: 2.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189469  Sterimol/B1: 2.37675  Sterimol/B2: 2.38021  Sterimol/B3: 3.99074
  Sterimol/B4: 6.04831  Sterimol/L: 13.9705 
 
 Surface and Volume Properties
  Accessible surface: 428.313  Positive charged surface: 238.377  Negative charged surface: 189.936  Volume: 196.25
  Hydrophobic surface: 232.44  Hydrophilic surface: 195.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02857543
PUBCHEM-ZINC02024142