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


APOLLO-ZINC00163887

 MMsINC code: MMs00047382
Type: Neutral
Formula: C7H14BrNO
SMILES:   BrC(C(C)(C)C)C(=O)NC
InChI:   InChI=1/C7H14BrNO/c1-7(2,3)5(8)6(10)9-4/h5H,1-4H3,(H,9,10)/t5-/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)=34.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.099 g/mol  logS: -1.78916  SlogP: 1.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229499  Sterimol/B1: 2.23339  Sterimol/B2: 2.66015  Sterimol/B3: 4.57962
  Sterimol/B4: 5.67163  Sterimol/L: 10.3564 
 
 Surface and Volume Properties
  Accessible surface: 358.803  Positive charged surface: 219.123  Negative charged surface: 139.679  Volume: 174.25
  Hydrophobic surface: 201.48  Hydrophilic surface: 157.323
 
 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.