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


CHEMBRIDGE-ZINC04657657

 MMsINC code: MMs00774998
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(OC)ccc1CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C18H23NO3/c1-13(18(20)14-7-5-4-6-8-14)19-12-15-9-10-16(21-2)11-17(15)22-3/h4-11,13,18-20H,12H2,1-3H3/t13-,18+/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)=98.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.11871  SlogP: 3.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930224  Sterimol/B1: 2.69868  Sterimol/B2: 3.05628  Sterimol/B3: 4.04077
  Sterimol/B4: 8.856  Sterimol/L: 14.2959 
 
 Surface and Volume Properties
  Accessible surface: 569.568  Positive charged surface: 410.036  Negative charged surface: 159.532  Volume: 310.625
  Hydrophobic surface: 500.692  Hydrophilic surface: 68.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00774999
CHEMBRIDGE-ZINC04657657