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


NCID-ZINC01728353

 MMsINC code: MMs02351745
Type: Neutral
Formula: C5H10BrNO2
SMILES:   BrCCNC(OCC)=O
InChI:   InChI=1/C5H10BrNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)

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)=-9.42769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.044 g/mol  logS: -1.26067  SlogP: 1.1274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385331  Sterimol/B1: 2.16404  Sterimol/B2: 2.37473  Sterimol/B3: 2.37583
  Sterimol/B4: 3.80982  Sterimol/L: 13.4602 
 
 Surface and Volume Properties
  Accessible surface: 365.642  Positive charged surface: 215.743  Negative charged surface: 149.899  Volume: 150.375
  Hydrophobic surface: 181.62  Hydrophilic surface: 184.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.