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


CHEMDIV-ZINC00287109

 MMsINC code: MMs00849155
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C(=O)C1NC(CCC1)C)Cc1ccccc1
InChI:   InChI=1/C14H19NO2/c1-11-6-5-9-13(15-11)14(16)17-10-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/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)=41.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.61491  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615142  Sterimol/B1: 2.53237  Sterimol/B2: 3.23212  Sterimol/B3: 3.59777
  Sterimol/B4: 5.73318  Sterimol/L: 15.5683 
 
 Surface and Volume Properties
  Accessible surface: 497.353  Positive charged surface: 335.412  Negative charged surface: 161.941  Volume: 242.75
  Hydrophobic surface: 421.124  Hydrophilic surface: 76.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00849156
CHEMDIV-ZINC00287109