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


PUBCHEM-ZINC00395733

 MMsINC code: MMs02673211
Type: Neutral
Formula: C17H24O3
SMILES:   O(C(C)C)c1ccc(cc1)C1CC(CCC1)CC(O)=O
InChI:   InChI=1/C17H24O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,12-13,15H,3-5,10-11H2,1-2H3,(H,18,19)/t13-,15+/m0/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)=54.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.47653  SlogP: 4.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590912  Sterimol/B1: 2.98561  Sterimol/B2: 3.55178  Sterimol/B3: 4.60334
  Sterimol/B4: 4.90574  Sterimol/L: 17.4246 
 
 Surface and Volume Properties
  Accessible surface: 541.075  Positive charged surface: 373.772  Negative charged surface: 167.303  Volume: 285.25
  Hydrophobic surface: 402.771  Hydrophilic surface: 138.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02673212
PUBCHEM-ZINC00395733