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


PUBCHEM-ZINC03874630

 MMsINC code: MMs03082504
Type: Ionized
Formula: C14H30NO2+
SMILES:   OC(C([NH3+])CC1CCCCC1)C(O)CC(C)C
InChI:   InChI=1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/t12-,13-,14-/m1/s1

Download   format file 
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)=22.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.399 g/mol  logS: -3.41489  SlogP: 1.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651233  Sterimol/B1: 2.21106  Sterimol/B2: 2.92109  Sterimol/B3: 3.57121
  Sterimol/B4: 6.39825  Sterimol/L: 16.0348 
 
 Surface and Volume Properties
  Accessible surface: 517.929  Positive charged surface: 428.584  Negative charged surface: 89.3445  Volume: 272.375
  Hydrophobic surface: 381.924  Hydrophilic surface: 136.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs03082503
PUBCHEM-ZINC03874630