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


NCID-ZINC01706325

 MMsINC code: MMs02334721
Type: Neutral
Formula: C13H20BrNO2
SMILES:   Brc1cc(cc(CNCCO)c1O)C(C)(C)C
InChI:   InChI=1/C13H20BrNO2/c1-13(2,3)10-6-9(8-15-4-5-16)12(17)11(14)7-10/h6-7,15-17H,4-5,8H2,1-3H3

Download   format file 
Drug Similarity  |  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)=63.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.212 g/mol  logS: -3.67086  SlogP: 2.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102072  Sterimol/B1: 2.30742  Sterimol/B2: 2.48295  Sterimol/B3: 4.79122
  Sterimol/B4: 7.71725  Sterimol/L: 13.8895 
 
 Surface and Volume Properties
  Accessible surface: 516.341  Positive charged surface: 330.09  Negative charged surface: 186.25  Volume: 263.875
  Hydrophobic surface: 364.915  Hydrophilic surface: 151.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02334722
NCID-ZINC01706325