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


CHEMBLOCK-ZINC00092501

 MMsINC code: MMs00496503
Type: Neutral
Formula: C12H23NO3
SMILES:   O1NC(CC1(O)C1(O)CCCCC1)C(C)C
InChI:   InChI=1/C12H23NO3/c1-9(2)10-8-12(15,16-13-10)11(14)6-4-3-5-7-11/h9-10,13-15H,3-8H2,1-2H3/t10-,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)=62.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -1.63385  SlogP: 1.3197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122504  Sterimol/B1: 2.55315  Sterimol/B2: 2.84834  Sterimol/B3: 4.08844
  Sterimol/B4: 4.19806  Sterimol/L: 13.5787 
 
 Surface and Volume Properties
  Accessible surface: 434.767  Positive charged surface: 320.441  Negative charged surface: 114.326  Volume: 232
  Hydrophobic surface: 312.221  Hydrophilic surface: 122.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.