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


OAKWOOD-ZINC04299097

 MMsINC code: MMs02552658
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1c(C)c(C)c([N+](=O)[O-])cc1C=O
InChI:   InChI=1/C9H9NO4/c1-5-6(2)9(12)7(4-11)3-8(5)10(13)14/h3-4,12H,1-2H3

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)=64.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -2.14021  SlogP: 1.72974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460652  Sterimol/B1: 2.47411  Sterimol/B2: 2.49592  Sterimol/B3: 4.35371
  Sterimol/B4: 5.49463  Sterimol/L: 9.80926 
 
 Surface and Volume Properties
  Accessible surface: 363.589  Positive charged surface: 189.217  Negative charged surface: 174.372  Volume: 170.5
  Hydrophobic surface: 191.752  Hydrophilic surface: 171.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.