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


PUBCHEM-ZINC03160148

 MMsINC code: MMs03003219
Type: Neutral
Formula: C12H14BrNO3
SMILES:   BrC(CCC)C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H14BrNO3/c1-2-3-10(13)11(15)14-9-6-4-8(5-7-9)12(16)17/h4-7,10H,2-3H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1

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)=50.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.152 g/mol  logS: -3.6941  SlogP: 3.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046558  Sterimol/B1: 2.38455  Sterimol/B2: 3.21511  Sterimol/B3: 4.35683
  Sterimol/B4: 5.63656  Sterimol/L: 16.3322 
 
 Surface and Volume Properties
  Accessible surface: 492.047  Positive charged surface: 260.493  Negative charged surface: 231.553  Volume: 244.5
  Hydrophobic surface: 257.915  Hydrophilic surface: 234.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03003220
PUBCHEM-ZINC03160148