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


PUBCHEM-ZINC06487140

 MMsINC code: MMs03761941
Type: Ionized
Formula: C15H27O2-
SMILES:   O=C([O-])CC(CCCC(CCC=C(C)C)C)C
InChI:   InChI=1/C15H28O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,13-14H,5-6,8-11H2,1-4H3,(H,16,17)/p-1/t13-,14+/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)=20.5211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.379 g/mol  logS: -5.51636  SlogP: 3.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062507  Sterimol/B1: 1.969  Sterimol/B2: 3.2835  Sterimol/B3: 3.72585
  Sterimol/B4: 6.44474  Sterimol/L: 18.3854 
 
 Surface and Volume Properties
  Accessible surface: 549.343  Positive charged surface: 376.457  Negative charged surface: 172.886  Volume: 279.125
  Hydrophobic surface: 413.516  Hydrophilic surface: 135.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03761940
PUBCHEM-ZINC06487140