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


NCID-ZINC01765307

 MMsINC code: MMs02369427
Type: Neutral
Formula: C7H12BrFO2
SMILES:   BrC(C(F)CCCC)C(O)=O
InChI:   InChI=1/C7H12BrFO2/c1-2-3-4-5(9)6(8)7(10)11/h5-6H,2-4H2,1H3,(H,10,11)/t5-,6-/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)=9.17348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.073 g/mol  logS: -2.56302  SlogP: 3.2026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0686549  Sterimol/B1: 2.47227  Sterimol/B2: 2.75225  Sterimol/B3: 3.39105
  Sterimol/B4: 4.53693  Sterimol/L: 12.9919 
 
 Surface and Volume Properties
  Accessible surface: 384.834  Positive charged surface: 198.02  Negative charged surface: 186.814  Volume: 175.125
  Hydrophobic surface: 168.645  Hydrophilic surface: 216.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02369428
NCID-ZINC01765307