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


PUBCHEM-ZINC02000102

 MMsINC code: MMs02842421
Type: Neutral
Formula: C18H25NO3
SMILES:   O(C)c1cc2c(cc1OC)CCC(CN1CCCCC1)C2=O
InChI:   InChI=1/C18H25NO3/c1-21-16-10-13-6-7-14(12-19-8-4-3-5-9-19)18(20)15(13)11-17(16)22-2/h10-11,14H,3-9,12H2,1-2H3/t14-/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)=67.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -2.89816  SlogP: 2.93477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05439  Sterimol/B1: 1.969  Sterimol/B2: 3.62906  Sterimol/B3: 3.89577
  Sterimol/B4: 7.55684  Sterimol/L: 16.2432 
 
 Surface and Volume Properties
  Accessible surface: 563.703  Positive charged surface: 459.826  Negative charged surface: 103.877  Volume: 306.875
  Hydrophobic surface: 513.856  Hydrophilic surface: 49.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02842422
PUBCHEM-ZINC02000102