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


PUBCHEM-ZINC06364471

 MMsINC code: MMs03688563
Type: Neutral
Formula: C15H30N2O3
SMILES:   OC(C(N)CC1CCCCC1)CN(CC(C)C)C(O)=O
InChI:   InChI=1/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14+/m0/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)=28.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.416 g/mol  logS: -2.54422  SlogP: 2.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627877  Sterimol/B1: 2.75489  Sterimol/B2: 4.11194  Sterimol/B3: 4.28818
  Sterimol/B4: 4.71179  Sterimol/L: 16.3259 
 
 Surface and Volume Properties
  Accessible surface: 543.572  Positive charged surface: 403.245  Negative charged surface: 140.326  Volume: 300.375
  Hydrophobic surface: 374.823  Hydrophilic surface: 168.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03688564
PUBCHEM-ZINC06364471