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


CHEMBLOCK-ZINC04580704

 MMsINC code: MMs00559221
Type: Neutral
Formula: C19H37NO3
SMILES:   O(C(=O)CCCCCCCCC(O)CN1CCCCC1)CCC
InChI:   InChI=1/C19H37NO3/c1-2-16-23-19(22)13-9-6-4-3-5-8-12-18(21)17-20-14-10-7-11-15-20/h18,21H,2-17H2,1H3/t18-/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)=25.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.509 g/mol  logS: -3.5253  SlogP: 3.9072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.014052  Sterimol/B1: 2.90242  Sterimol/B2: 3.4738  Sterimol/B3: 3.72231
  Sterimol/B4: 4.26226  Sterimol/L: 25.9106 
 
 Surface and Volume Properties
  Accessible surface: 721.449  Positive charged surface: 588.183  Negative charged surface: 133.266  Volume: 366.125
  Hydrophobic surface: 621.067  Hydrophilic surface: 100.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00559222
CHEMBLOCK-ZINC04580704