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


NCID-ZINC05784386

 MMsINC code: MMs02497570
Type: Neutral
Formula: C12H23NO3
SMILES:   OC1C2N(CC(O)C2O)CCC1CCCC
InChI:   InChI=1/C12H23NO3/c1-2-3-4-8-5-6-13-7-9(14)12(16)10(13)11(8)15/h8-12,14-16H,2-7H2,1H3/t8-,9-,10+,11+,12-/m1/s1

Download   format file 
Drug Similarity  |  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)=65.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.32946  SlogP: -0.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541669  Sterimol/B1: 2.59968  Sterimol/B2: 3.15816  Sterimol/B3: 3.9921
  Sterimol/B4: 4.44349  Sterimol/L: 15.2024 
 
 Surface and Volume Properties
  Accessible surface: 459.795  Positive charged surface: 376.095  Negative charged surface: 83.6998  Volume: 234.125
  Hydrophobic surface: 310.674  Hydrophilic surface: 149.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02497571
NCID-ZINC05784386