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


NCID-ZINC05641654

 MMsINC code: MMs02482410
Type: Neutral
Formula: C20H30O4
SMILES:   O1C23C(CC(O)C45CC(O)(C(C4)CCC25C)C)C(CCC3)(C)C1=O
InChI:   InChI=1/C20H30O4/c1-16-6-4-7-20(24-15(16)22)13(16)9-14(21)19-10-12(17(2,23)11-19)5-8-18(19,20)3/h12-14,21,23H,4-11H2,1-3H3/t12-,13+,14-,16+,17-,18-,19+,20-/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)=185.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -2.6191  SlogP: 2.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194153  Sterimol/B1: 2.58886  Sterimol/B2: 3.86332  Sterimol/B3: 4.24334
  Sterimol/B4: 5.90483  Sterimol/L: 13.2254 
 
 Surface and Volume Properties
  Accessible surface: 500.513  Positive charged surface: 357.159  Negative charged surface: 143.354  Volume: 320
  Hydrophobic surface: 344.163  Hydrophilic surface: 156.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.