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


NCID-ZINC01651675

 MMsINC code: MMs02290994
Type: Neutral
Formula: C15H22O2
SMILES:   OC(=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)/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)=70.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.52721  SlogP: 3.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261534  Sterimol/B1: 3.12858  Sterimol/B2: 3.63074  Sterimol/B3: 4.44555
  Sterimol/B4: 6.23435  Sterimol/L: 11.8183 
 
 Surface and Volume Properties
  Accessible surface: 437.079  Positive charged surface: 249.752  Negative charged surface: 135.316  Volume: 247.5
  Hydrophobic surface: 284.666  Hydrophilic surface: 152.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02290995
NCID-ZINC01651675