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


NCID-ZINC01640047

 MMsINC code: MMs02282163
Type: Tautomer
Formula: C14H22O
SMILES:   O=C(\C=C/C1C(CCC=C1C)(C)C)CC
InChI:   InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8-/t13-/m1/s1

Download   format file 
Drug Similarity  |  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)=72.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -3.94808  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192523  Sterimol/B1: 2.60164  Sterimol/B2: 4.55632  Sterimol/B3: 4.57249
  Sterimol/B4: 4.78603  Sterimol/L: 12.3604 
 
 Surface and Volume Properties
  Accessible surface: 439.047  Positive charged surface: 318.903  Negative charged surface: 120.144  Volume: 233.625
  Hydrophobic surface: 364.337  Hydrophilic surface: 74.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02282162
NCID-ZINC01640047