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


CHEMBRIDGE-ZINC02816805

 MMsINC code: MMs00718095
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)c1cc(ccc1)C)CCCN(C)C
InChI:   InChI=1/C13H19NO2/c1-11-6-4-7-12(10-11)13(15)16-9-5-8-14(2)3/h4,6-7,10H,5,8-9H2,1-3H3

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)=43.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.34019  SlogP: 2.10352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225114  Sterimol/B1: 2.79748  Sterimol/B2: 2.96506  Sterimol/B3: 3.07215
  Sterimol/B4: 5.40412  Sterimol/L: 16.8023 
 
 Surface and Volume Properties
  Accessible surface: 499.609  Positive charged surface: 373.152  Negative charged surface: 126.457  Volume: 236.625
  Hydrophobic surface: 459.418  Hydrophilic surface: 40.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00718096
CHEMBRIDGE-ZINC02816805