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


NCID-ZINC05662560

 MMsINC code: MMs02483540
Type: Neutral
Formula: C12H21NO3
SMILES:   O1CCC(O)C(N(CC=C)CC=C)C1OC
InChI:   InChI=1/C12H21NO3/c1-4-7-13(8-5-2)11-10(14)6-9-16-12(11)15-3/h4-5,10-12,14H,1-2,6-9H2,3H3/t10-,11+,12+/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)=67.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -0.79497  SlogP: 0.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542386  Sterimol/B1: 2.28901  Sterimol/B2: 2.36584  Sterimol/B3: 6.85724
  Sterimol/B4: 7.00052  Sterimol/L: 11.585 
 
 Surface and Volume Properties
  Accessible surface: 460.478  Positive charged surface: 343.133  Negative charged surface: 117.346  Volume: 237.5
  Hydrophobic surface: 313.932  Hydrophilic surface: 146.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02483541
NCID-ZINC05662560