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


PUBCHEM-ZINC03032848

 MMsINC code: MMs02983360
Type: Neutral
Formula: C13H24N2O3
SMILES:   O=C1NC(CCCCCC(O)=O)C(N1)CCCC
InChI:   InChI=1/C13H24N2O3/c1-2-3-7-10-11(15-13(18)14-10)8-5-4-6-9-12(16)17/h10-11H,2-9H2,1H3,(H,16,17)(H2,14,15,18)/t10-,11-/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)=-6.64711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.346 g/mol  logS: -2.31088  SlogP: 2.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387965  Sterimol/B1: 2.19997  Sterimol/B2: 2.76632  Sterimol/B3: 3.28853
  Sterimol/B4: 7.23216  Sterimol/L: 18.6621 
 
 Surface and Volume Properties
  Accessible surface: 544.197  Positive charged surface: 398.391  Negative charged surface: 145.807  Volume: 262.875
  Hydrophobic surface: 324.036  Hydrophilic surface: 220.161
 
 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


MMs02983361
PUBCHEM-ZINC03032848