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


ENAMINE-ZINC00114051

 MMsINC code: MMs01224321
Type: Neutral
Formula: C10H17NO3
SMILES:   O(C(=O)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C10H17NO3/c1-8(12)14-7-10(13)11-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,11,13)

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)=16.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.64978  SlogP: 0.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517868  Sterimol/B1: 2.81246  Sterimol/B2: 3.23035  Sterimol/B3: 3.54257
  Sterimol/B4: 4.23111  Sterimol/L: 14.9514 
 
 Surface and Volume Properties
  Accessible surface: 431.673  Positive charged surface: 315.489  Negative charged surface: 116.184  Volume: 199.75
  Hydrophobic surface: 339.556  Hydrophilic surface: 92.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.