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


IBS-ZINC02159348

 MMsINC code: MMs01797355
Type: Neutral
Formula: C21H36O2
SMILES:   OC1CC2CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,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)=127.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -6.30976  SlogP: 4.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13328  Sterimol/B1: 2.75192  Sterimol/B2: 3.51382  Sterimol/B3: 5.19035
  Sterimol/B4: 5.24409  Sterimol/L: 15.1202 
 
 Surface and Volume Properties
  Accessible surface: 530.848  Positive charged surface: 415.167  Negative charged surface: 115.681  Volume: 342.125
  Hydrophobic surface: 407.174  Hydrophilic surface: 123.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.