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


PUBCHEM-ZINC05762534

 MMsINC code: MMs03375907
Type: Neutral
Formula: C15H18O5
SMILES:   O1C(O)C23C(C4CC(CC4(O)C=C2C=O)(C)C)(C3)C1=O
InChI:   InChI=1/C15H18O5/c1-12(2)4-9-13(19,6-12)3-8(5-16)14-7-15(9,14)11(18)20-10(14)17/h3,5,9-10,17,19H,4,6-7H2,1-2H3/t9-,10-,13+,14-,15+/m0/s1

Download   format file 
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)=75.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.304 g/mol  logS: -1.79361  SlogP: 0.5443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24874  Sterimol/B1: 2.70637  Sterimol/B2: 4.40489  Sterimol/B3: 5.16554
  Sterimol/B4: 5.39881  Sterimol/L: 11.5481 
 
 Surface and Volume Properties
  Accessible surface: 451.728  Positive charged surface: 302.781  Negative charged surface: 148.947  Volume: 255.125
  Hydrophobic surface: 225.222  Hydrophilic surface: 226.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.