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


MDPI-ZINC03845900

 MMsINC code: MMs02179291
Type: Neutral
Formula: C10H17BrO2
SMILES:   BrCC1CCC(C(O)=O)(C)C1(C)C
InChI:   InChI=1/C10H17BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-,10-/m0/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)=65.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.148 g/mol  logS: -2.49908  SlogP: 2.9084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.44411  Sterimol/B1: 2.20851  Sterimol/B2: 2.56325  Sterimol/B3: 4.48591
  Sterimol/B4: 5.89347  Sterimol/L: 11.405 
 
 Surface and Volume Properties
  Accessible surface: 387.108  Positive charged surface: 210.989  Negative charged surface: 176.119  Volume: 208
  Hydrophobic surface: 188.173  Hydrophilic surface: 198.935
 
 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


MMs02179292
MDPI-ZINC03845900