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


NANOSIN-ZINC00634105

 MMsINC code: MMs02192901
Type: Neutral
Formula: C19H12BrNO4
SMILES:   Brc1ccc(cc1)COc1cc2OC=C(C(=O)c2cc1)c1nocc1
InChI:   InChI=1/C19H12BrNO4/c20-13-3-1-12(2-4-13)10-23-14-5-6-15-18(9-14)24-11-16(19(15)22)17-7-8-25-21-17/h1-9,11H,10H2

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)=97.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.212 g/mol  logS: -5.96722  SlogP: 4.8987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283157  Sterimol/B1: 2.42095  Sterimol/B2: 3.78281  Sterimol/B3: 4.16478
  Sterimol/B4: 4.81528  Sterimol/L: 21.3475 
 
 Surface and Volume Properties
  Accessible surface: 606.009  Positive charged surface: 242.879  Negative charged surface: 363.13  Volume: 320.375
  Hydrophobic surface: 532.025  Hydrophilic surface: 73.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.