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


CHEMBLOCK-ZINC06667883

 MMsINC code: MMs00582027
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(C)C1(N)CCCC1
InChI:   InChI=1/C7H13NO/c1-6(9)7(8)4-2-3-5-7/h2-5,8H2,1H3

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)=32.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.57653  SlogP: 0.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27324  Sterimol/B1: 2.86534  Sterimol/B2: 3.4637  Sterimol/B3: 3.59607
  Sterimol/B4: 4.04009  Sterimol/L: 9.41616 
 
 Surface and Volume Properties
  Accessible surface: 313.424  Positive charged surface: 217.228  Negative charged surface: 96.1962  Volume: 138.5
  Hydrophobic surface: 240.85  Hydrophilic surface: 72.574
 
 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.