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


NCID-ZINC04783331

 MMsINC code: MMs02405806
Type: Ionized
Formula: C17H27O2-
SMILES:   O=C([O-])C(CCC=1C(CCC=1C)/C(=C\C(C)C)/C)C
InChI:   InChI=1/C17H28O2/c1-11(2)10-14(5)16-8-6-12(3)15(16)9-7-13(4)17(18)19/h10-11,13,16H,6-9H2,1-5H3,(H,18,19)/p-1/b14-10+/t13-,16+/m0/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)=30.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.401 g/mol  logS: -4.9172  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189113  Sterimol/B1: 3.59726  Sterimol/B2: 3.781  Sterimol/B3: 4.51893
  Sterimol/B4: 7.65763  Sterimol/L: 13.0743 
 
 Surface and Volume Properties
  Accessible surface: 520.965  Positive charged surface: 349.125  Negative charged surface: 171.84  Volume: 298
  Hydrophobic surface: 387.25  Hydrophilic surface: 133.715
 
 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:


MMs02405805
NCID-ZINC04783331