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


CHEMDIV-ZINC05170927

 MMsINC code: MMs00993758
Type: Neutral
Formula: C8H17NO3
SMILES:   O(CC(O)C)C(=O)NCCCC
InChI:   InChI=1/C8H17NO3/c1-3-4-5-9-8(11)12-6-7(2)10/h7,10H,3-6H2,1-2H3,(H,9,11)/t7-/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)=-4.17369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: -1.0088  SlogP: 0.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325468  Sterimol/B1: 2.67869  Sterimol/B2: 2.96784  Sterimol/B3: 2.98883
  Sterimol/B4: 3.73225  Sterimol/L: 15.718 
 
 Surface and Volume Properties
  Accessible surface: 428.337  Positive charged surface: 325.428  Negative charged surface: 102.909  Volume: 182.625
  Hydrophobic surface: 270.903  Hydrophilic surface: 157.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.