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


PUBCHEM-ZINC02568061

 MMsINC code: MMs02902269
Type: Neutral
Formula: C21H28O4
SMILES:   O1c2c(C3C(CCC(=C3)C(O)=O)C1(C)C)c(O)cc(c2)CCCCC
InChI:   InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/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)=79.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -5.14107  SlogP: 4.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486442  Sterimol/B1: 3.08041  Sterimol/B2: 3.7992  Sterimol/B3: 5.65201
  Sterimol/B4: 5.66374  Sterimol/L: 18.1921 
 
 Surface and Volume Properties
  Accessible surface: 618.394  Positive charged surface: 434.07  Negative charged surface: 184.324  Volume: 345.375
  Hydrophobic surface: 420.411  Hydrophilic surface: 197.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02902270
PUBCHEM-ZINC02568061