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


PUBCHEM-ZINC06762955

 MMsINC code: MMs03856380
Type: Neutral
Formula: C15H29NO3
SMILES:   OC(C(N)CC1CCCCC1)CC(C(C)C)C(O)=O
InChI:   InChI=1/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13+,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)=51.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.401 g/mol  logS: -3.39414  SlogP: 2.3919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592428  Sterimol/B1: 3.30428  Sterimol/B2: 3.95317  Sterimol/B3: 4.06054
  Sterimol/B4: 4.92999  Sterimol/L: 16.1723 
 
 Surface and Volume Properties
  Accessible surface: 528.357  Positive charged surface: 399.071  Negative charged surface: 129.286  Volume: 285.5
  Hydrophobic surface: 343.193  Hydrophilic surface: 185.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.