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


OAKWOOD-ZINC04255994

 MMsINC code: MMs02550460
Type: Neutral
Formula: C11H13FN2O3
SMILES:   Fc1cc([N+](=O)[O-])ccc1NCC1OCCC1
InChI:   InChI=1/C11H13FN2O3/c12-10-6-8(14(15)16)3-4-11(10)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2/t9-/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)=70.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.234 g/mol  logS: -2.96157  SlogP: 2.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404888  Sterimol/B1: 2.50791  Sterimol/B2: 3.1065  Sterimol/B3: 3.1566
  Sterimol/B4: 5.40539  Sterimol/L: 15.0232 
 
 Surface and Volume Properties
  Accessible surface: 446.413  Positive charged surface: 259.794  Negative charged surface: 186.619  Volume: 211.125
  Hydrophobic surface: 339.125  Hydrophilic surface: 107.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.