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


NCID-ZINC06010382

 MMsINC code: MMs02517176
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(OC)cc2c1C13CC(=O)CCC1C(NCC3)C2
InChI:   InChI=1/C18H23NO3/c1-21-13-7-11-8-15-14-4-3-12(20)10-18(14,5-6-19-15)17(11)16(9-13)22-2/h7,9,14-15,19H,3-6,8,10H2,1-2H3/t14-,15+,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)=123.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.09334  SlogP: 2.22877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322733  Sterimol/B1: 3.43017  Sterimol/B2: 3.93662  Sterimol/B3: 5.36239
  Sterimol/B4: 6.14712  Sterimol/L: 11.9775 
 
 Surface and Volume Properties
  Accessible surface: 491.073  Positive charged surface: 396.783  Negative charged surface: 94.2896  Volume: 289.875
  Hydrophobic surface: 418.695  Hydrophilic surface: 72.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02517177
NCID-ZINC06010382