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


PUBCHEM-ZINC05178857

 MMsINC code: MMs03221067
Type: Neutral
Formula: C20H24O5
SMILES:   OC12CC3(CC1=C)C(C14C(C(C)(C(O)C=C1)C(=O)C4)C3C(O)=O)CC2
InChI:   InChI=1/C20H24O5/c1-10-7-19-9-20(10,25)6-3-11(19)18-5-4-12(21)17(2,13(22)8-18)15(18)14(19)16(23)24/h4-5,11-12,14-15,21,25H,1,3,6-9H2,2H3,(H,23,24)/t11-,12+,14-,15-,17+,18-,19-,20-/m1/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)=124.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.407 g/mol  logS: -1.40041  SlogP: 1.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218679  Sterimol/B1: 3.64353  Sterimol/B2: 3.77163  Sterimol/B3: 4.45547
  Sterimol/B4: 6.46971  Sterimol/L: 12.93 
 
 Surface and Volume Properties
  Accessible surface: 511.104  Positive charged surface: 322.073  Negative charged surface: 189.031  Volume: 315.375
  Hydrophobic surface: 261.748  Hydrophilic surface: 249.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03221068
PUBCHEM-ZINC05178857