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


NCID-ZINC01690013

 MMsINC code: MMs02322406
Type: Ionized
Formula: C7H11BrNO3-
SMILES:   BrC(C(C)C)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1

Download   format file 
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)=27.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.073 g/mol  logS: -1.84368  SlogP: -0.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111001  Sterimol/B1: 2.08014  Sterimol/B2: 3.06735  Sterimol/B3: 3.88809
  Sterimol/B4: 6.04593  Sterimol/L: 12.6169 
 
 Surface and Volume Properties
  Accessible surface: 395.059  Positive charged surface: 189.216  Negative charged surface: 205.843  Volume: 181
  Hydrophobic surface: 157.273  Hydrophilic surface: 237.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02322405
NCID-ZINC01690013