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


PUBCHEM-ZINC05515774

 MMsINC code: MMs03294792
Type: Neutral
Formula: C8H11NO5
SMILES:   O=C1CC(C)C([N+](=O)[O-])C1CC(O)=O
InChI:   InChI=1/C8H11NO5/c1-4-2-6(10)5(3-7(11)12)8(4)9(13)14/h4-5,8H,2-3H2,1H3,(H,11,12)/t4-,5+,8-/m1/s1

Download   format file 
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)=34.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -0.75114  SlogP: 0.3315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139511  Sterimol/B1: 3.23202  Sterimol/B2: 3.31638  Sterimol/B3: 4.20279
  Sterimol/B4: 4.46008  Sterimol/L: 11.504 
 
 Surface and Volume Properties
  Accessible surface: 359.355  Positive charged surface: 205.291  Negative charged surface: 154.064  Volume: 169.25
  Hydrophobic surface: 161.312  Hydrophilic surface: 198.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03294793
PUBCHEM-ZINC05515774