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


ENAMINE-ZINC03324722

 MMsINC code: MMs01372375
Type: Neutral
Formula: C19H20BrNO3
SMILES:   Brc1cc(CO)c(OCC(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C19H20BrNO3/c20-15-8-9-18(14(10-15)11-22)24-12-19(23)21-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-10,17,22H,3,5,7,11-12H2,(H,21,23)/t17-/m0/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)=77.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.277 g/mol  logS: -5.138  SlogP: 3.87587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802206  Sterimol/B1: 2.34342  Sterimol/B2: 2.46002  Sterimol/B3: 5.20049
  Sterimol/B4: 6.8238  Sterimol/L: 17.7995 
 
 Surface and Volume Properties
  Accessible surface: 621.339  Positive charged surface: 354.247  Negative charged surface: 267.092  Volume: 335
  Hydrophobic surface: 527.84  Hydrophilic surface: 93.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.