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


APOLLO-ZINC01529076

 MMsINC code: MMs00049368
Type: Neutral
Formula: C7H13NO
SMILES:   O(C(C)(C)C)CCC#N
InChI:   InChI=1/C7H13NO/c1-7(2,3)9-6-4-5-8/h4,6H2,1-3H3

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)=23.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.9741  SlogP: 1.71518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229534  Sterimol/B1: 2.21298  Sterimol/B2: 2.37451  Sterimol/B3: 4.00677
  Sterimol/B4: 4.87473  Sterimol/L: 11.2728 
 
 Surface and Volume Properties
  Accessible surface: 343.706  Positive charged surface: 232.243  Negative charged surface: 111.463  Volume: 145
  Hydrophobic surface: 200.713  Hydrophilic surface: 142.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.