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


MDPI-ZINC03846889

 MMsINC code: MMs02180366
Type: Neutral
Formula: C12H14O2
SMILES:   OC(=O)Cc1c2CCCCc2ccc1
InChI:   InChI=1/C12H14O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h3,5-6H,1-2,4,7-8H2,(H,13,14)

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)=35.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -3.29199  SlogP: 2.19241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133549  Sterimol/B1: 2.55304  Sterimol/B2: 3.04007  Sterimol/B3: 3.39068
  Sterimol/B4: 7.2268  Sterimol/L: 10.7868 
 
 Surface and Volume Properties
  Accessible surface: 390.278  Positive charged surface: 259.942  Negative charged surface: 130.336  Volume: 192.125
  Hydrophobic surface: 302.518  Hydrophilic surface: 87.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02180367
MDPI-ZINC03846889