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


NCID-ZINC04897223

 MMsINC code: MMs02414254
Type: Ionized
Formula: C18H35O2-
SMILES:   O=C([O-])C(C(CC(C)(C)C)C)CCC(CC(C)(C)C)C
InChI:   InChI=1/C18H36O2/c1-13(11-17(3,4)5)9-10-15(16(19)20)14(2)12-18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,20)/p-1/t13-,14+,15-/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)=59.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.476 g/mol  logS: -7.47081  SlogP: 4.2773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715586  Sterimol/B1: 2.08506  Sterimol/B2: 3.20376  Sterimol/B3: 5.25814
  Sterimol/B4: 5.62485  Sterimol/L: 17.2865 
 
 Surface and Volume Properties
  Accessible surface: 583.45  Positive charged surface: 404.152  Negative charged surface: 179.299  Volume: 332.875
  Hydrophobic surface: 402.135  Hydrophilic surface: 181.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02414253
NCID-ZINC04897223