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


CHEMBRIDGE-ZINC02485288

 MMsINC code: MMs00710418
Type: Neutral
Formula: C10H18N2O3
SMILES:   O=C1NC(CCN1)CCCCCC(O)=O
InChI:   InChI=1/C10H18N2O3/c13-9(14)5-3-1-2-4-8-6-7-11-10(15)12-8/h8H,1-7H2,(H,13,14)(H2,11,12,15)/t8-/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)=-28.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -0.95323  SlogP: 1.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405274  Sterimol/B1: 2.48356  Sterimol/B2: 2.79595  Sterimol/B3: 3.07597
  Sterimol/B4: 5.63225  Sterimol/L: 15.5435 
 
 Surface and Volume Properties
  Accessible surface: 447.799  Positive charged surface: 331.618  Negative charged surface: 116.181  Volume: 210.5
  Hydrophobic surface: 253.102  Hydrophilic surface: 194.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00710419
CHEMBRIDGE-ZINC02485288