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


PUBCHEM-ZINC05515851

 MMsINC code: MMs03294860
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)C1CC(C(CC1)C)c1ccccc1
InChI:   InChI=1/C14H18O2/c1-10-7-8-12(14(15)16)9-13(10)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,15,16)/t10-,12+,13+/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)=52.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -3.45828  SlogP: 3.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192815  Sterimol/B1: 2.0295  Sterimol/B2: 2.96863  Sterimol/B3: 5.31215
  Sterimol/B4: 5.71769  Sterimol/L: 12.9949 
 
 Surface and Volume Properties
  Accessible surface: 424.77  Positive charged surface: 276.207  Negative charged surface: 148.563  Volume: 224.625
  Hydrophobic surface: 319.514  Hydrophilic surface: 105.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03294861
PUBCHEM-ZINC05515851