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


NANOSIN-ZINC01514765

 MMsINC code: MMs02198344
Type: Neutral
Formula: C18H17NO3
SMILES:   o1nc(c(-c2ccc(OC)cc2)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H17NO3/c1-12-17(13-4-8-15(20-2)9-5-13)18(19-22-12)14-6-10-16(21-3)11-7-14/h4-11H,1-3H3

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)=97.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.26694  SlogP: 4.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123008  Sterimol/B1: 2.69035  Sterimol/B2: 3.45189  Sterimol/B3: 3.6611
  Sterimol/B4: 9.86957  Sterimol/L: 12.9015 
 
 Surface and Volume Properties
  Accessible surface: 543.251  Positive charged surface: 360.21  Negative charged surface: 183.041  Volume: 289.75
  Hydrophobic surface: 494.742  Hydrophilic surface: 48.509
 
 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.