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


PUBCHEM-ZINC02392265

 MMsINC code: MMs02887198
Type: Tautomer
Formula: C21H30O5
SMILES:   OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C1=O
InChI:   InChI=1/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,24,26H,9-11H2,1-6H3/t15-,21+/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)=95.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -4.73468  SlogP: 3.6254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103719  Sterimol/B1: 2.29886  Sterimol/B2: 2.76664  Sterimol/B3: 4.37258
  Sterimol/B4: 11.8727  Sterimol/L: 16.0667 
 
 Surface and Volume Properties
  Accessible surface: 666.171  Positive charged surface: 443.77  Negative charged surface: 222.401  Volume: 368.125
  Hydrophobic surface: 493.383  Hydrophilic surface: 172.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs02887195
PUBCHEM-ZINC02392265