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


PUBCHEM-ZINC05963715

 MMsINC code: MMs03464095
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])/C/1=C/CCC(C2C(CC\1)C(C2)(C)C)=C
InChI:   InChI=1/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/p-1/b11-6-/t12-,13+/m1/s1

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)=75.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -4.78766  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308878  Sterimol/B1: 3.64513  Sterimol/B2: 3.76299  Sterimol/B3: 4.24131
  Sterimol/B4: 5.03204  Sterimol/L: 10.9017 
 
 Surface and Volume Properties
  Accessible surface: 422.911  Positive charged surface: 237.526  Negative charged surface: 141.384  Volume: 251.375
  Hydrophobic surface: 292.751  Hydrophilic surface: 130.16
 
 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:


MMs03464094
PUBCHEM-ZINC05963715