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


CHEMBRIDGE-ZINC04539209

 MMsINC code: MMs00770927
Type: Neutral
Formula: C14H21NO2
SMILES:   O(CCN(CC)CC)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C14H21NO2/c1-4-15(5-2)9-10-17-14-8-6-7-13(11-14)12(3)16/h6-8,11H,4-5,9-10H2,1-3H3

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)=71.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.29984  SlogP: 2.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546587  Sterimol/B1: 2.61943  Sterimol/B2: 3.21674  Sterimol/B3: 4.31816
  Sterimol/B4: 5.69052  Sterimol/L: 14.8918 
 
 Surface and Volume Properties
  Accessible surface: 497.433  Positive charged surface: 338.777  Negative charged surface: 158.656  Volume: 252.375
  Hydrophobic surface: 412.717  Hydrophilic surface: 84.716
 
 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


MMs00770928
CHEMBRIDGE-ZINC04539209