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


CHEMBRIDGE-ZINC02921385

 MMsINC code: MMs00741470
Type: Neutral
Formula: C27H23NO3
SMILES:   O(CC(=O)NC(\C=C\c1ccccc1)c1c2c(ccc1O)cccc2)c1ccccc1
InChI:   InChI=1/C27H23NO3/c29-25-18-16-21-11-7-8-14-23(21)27(25)24(17-15-20-9-3-1-4-10-20)28-26(30)19-31-22-12-5-2-6-13-22/h1-18,24,29H,19H2,(H,28,30)/b17-15+/t24-/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)=116.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.485 g/mol  logS: -7.16538  SlogP: 5.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135037  Sterimol/B1: 2.17319  Sterimol/B2: 4.60726  Sterimol/B3: 5.18697
  Sterimol/B4: 11.2698  Sterimol/L: 18.4559 
 
 Surface and Volume Properties
  Accessible surface: 720.932  Positive charged surface: 387.61  Negative charged surface: 325.213  Volume: 405.75
  Hydrophobic surface: 645.494  Hydrophilic surface: 75.438
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.