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


NCID-ZINC01570914

 MMsINC code: MMs02231134
Type: Neutral
Formula: C14H20O3
SMILES:   O(C(=O)c1ccc(cc1)C(C)C)CCOCC
InChI:   InChI=1/C14H20O3/c1-4-16-9-10-17-14(15)13-7-5-12(6-8-13)11(2)3/h5-8,11H,4,9-10H2,1-3H3

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)=49.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -3.74082  SlogP: 3.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544754  Sterimol/B1: 2.21151  Sterimol/B2: 2.73562  Sterimol/B3: 4.1568
  Sterimol/B4: 7.14989  Sterimol/L: 15.089 
 
 Surface and Volume Properties
  Accessible surface: 523.964  Positive charged surface: 373.483  Negative charged surface: 150.481  Volume: 250.875
  Hydrophobic surface: 418.954  Hydrophilic surface: 105.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.