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


CHEMBRIDGE-ZINC01787370

 MMsINC code: MMs00697594
Type: Ionized
Formula: C14H18BrO3-
SMILES:   Brc1cc(C(C)C)c(OCCCC(=O)[O-])cc1C
InChI:   InChI=1/C14H19BrO3/c1-9(2)11-8-12(15)10(3)7-13(11)18-6-4-5-14(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)/p-1

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)=41.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.199 g/mol  logS: -4.21701  SlogP: 2.78982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767251  Sterimol/B1: 1.99284  Sterimol/B2: 3.64802  Sterimol/B3: 3.65017
  Sterimol/B4: 9.01621  Sterimol/L: 15.6309 
 
 Surface and Volume Properties
  Accessible surface: 535.157  Positive charged surface: 297.989  Negative charged surface: 237.168  Volume: 273.25
  Hydrophobic surface: 400.968  Hydrophilic surface: 134.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00697593
CHEMBRIDGE-ZINC01787370