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


PUBCHEM-ZINC02020745

 MMsINC code: MMs02856050
Type: Neutral
Formula: C15H22O3
SMILES:   O(CC)c1c(cc(cc1CCC)C(O)=O)CCC
InChI:   InChI=1/C15H22O3/c1-4-7-11-9-13(15(16)17)10-12(8-5-2)14(11)18-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)

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)=47.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -4.11369  SlogP: 3.68844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899367  Sterimol/B1: 2.52384  Sterimol/B2: 3.53838  Sterimol/B3: 5.07885
  Sterimol/B4: 7.67864  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 503.596  Positive charged surface: 339.804  Negative charged surface: 163.792  Volume: 266
  Hydrophobic surface: 335.805  Hydrophilic surface: 167.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02856051
PUBCHEM-ZINC02020745