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


CHEMBRIDGE-ZINC02839250

 MMsINC code: MMs00723897
Type: Neutral
Formula: C14H26N2O3
SMILES:   O=C1NC(CCCCCC(O)=O)C(N1)CCCCC
InChI:   InChI=1/C14H26N2O3/c1-2-3-5-8-11-12(16-14(19)15-11)9-6-4-7-10-13(17)18/h11-12H,2-10H2,1H3,(H,17,18)(H2,15,16,19)/t11-,12+/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)=2.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.373 g/mol  logS: -2.8261  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397621  Sterimol/B1: 2.17636  Sterimol/B2: 3.24574  Sterimol/B3: 3.40273
  Sterimol/B4: 8.78922  Sterimol/L: 17.9312 
 
 Surface and Volume Properties
  Accessible surface: 566.436  Positive charged surface: 421.813  Negative charged surface: 144.622  Volume: 281.25
  Hydrophobic surface: 341.459  Hydrophilic surface: 224.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00723898
CHEMBRIDGE-ZINC02839250