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


IBS-ZINC05048170

 MMsINC code: MMs01917850
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccc(cc1)C(C(C)C)CCN
InChI:   InChI=1/C13H21NO/c1-10(2)13(8-9-14)11-4-6-12(15-3)7-5-11/h4-7,10,13H,8-9,14H2,1-3H3/t13-/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)=47.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.90908  SlogP: 2.7836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173649  Sterimol/B1: 2.36209  Sterimol/B2: 3.40114  Sterimol/B3: 3.96533
  Sterimol/B4: 8.3363  Sterimol/L: 12.8613 
 
 Surface and Volume Properties
  Accessible surface: 451.057  Positive charged surface: 347.383  Negative charged surface: 103.674  Volume: 231.25
  Hydrophobic surface: 336.725  Hydrophilic surface: 114.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01917851
IBS-ZINC05048170