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


PUBCHEM-ZINC02048839

 MMsINC code: MMs02865942
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22-23H,4,6-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/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)=174.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.14571  SlogP: 4.4512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126251  Sterimol/B1: 3.10657  Sterimol/B2: 3.83403  Sterimol/B3: 4.20501
  Sterimol/B4: 4.38631  Sterimol/L: 16.1131 
 
 Surface and Volume Properties
  Accessible surface: 523.077  Positive charged surface: 389.914  Negative charged surface: 133.163  Volume: 333.375
  Hydrophobic surface: 387.416  Hydrophilic surface: 135.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.