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


NCID-ZINC01697850

 MMsINC code: MMs02328302
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)c1ccc(cc1)CC(CCC)C
InChI:   InChI=1/C13H18O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/t10-/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)=35.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -4.4043  SlogP: 3.36347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659057  Sterimol/B1: 2.61044  Sterimol/B2: 3.31305  Sterimol/B3: 3.75348
  Sterimol/B4: 4.00823  Sterimol/L: 15.2346 
 
 Surface and Volume Properties
  Accessible surface: 443.749  Positive charged surface: 289.07  Negative charged surface: 154.679  Volume: 222
  Hydrophobic surface: 306.339  Hydrophilic surface: 137.41
 
 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


MMs02328303
NCID-ZINC01697850