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


IBS-ZINC04082577

 MMsINC code: MMs01878836
Type: Neutral
Formula: C21H32O3
SMILES:   O1CCOC12CC1=CCC3C4CCC(O)C4(CCC3C1(CC2)C)C
InChI:   InChI=1/C21H32O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-18,22H,4-13H2,1-2H3/t15-,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)=131.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.30935  SlogP: 4.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110811  Sterimol/B1: 2.30241  Sterimol/B2: 3.1728  Sterimol/B3: 5.1891
  Sterimol/B4: 5.22734  Sterimol/L: 15.7063 
 
 Surface and Volume Properties
  Accessible surface: 540.511  Positive charged surface: 428.969  Negative charged surface: 111.542  Volume: 340.25
  Hydrophobic surface: 446.451  Hydrophilic surface: 94.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.