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


ACROSORGANICS-ZINC00155648

 MMsINC code: MMs00005191
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)C(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H18O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16)/t13-/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)=46.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -4.09158  SlogP: 3.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171454  Sterimol/B1: 3.52636  Sterimol/B2: 3.6021  Sterimol/B3: 4.13497
  Sterimol/B4: 6.30409  Sterimol/L: 12.1943 
 
 Surface and Volume Properties
  Accessible surface: 432.281  Positive charged surface: 294.789  Negative charged surface: 137.491  Volume: 226.75
  Hydrophobic surface: 354.145  Hydrophilic surface: 78.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00005192
ACROSORGANICS-ZINC00155648