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


NCID-ZINC04933991

 MMsINC code: MMs02416882
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(C)C(=O)CC1CC3)CO
InChI:   InChI=1/C20H32O3/c1-12-10-20(11-21)13(9-17(12)22)3-4-14-15-5-6-18(23)19(15,2)8-7-16(14)20/h12-16,18,21,23H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,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)=130.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.27828  SlogP: 3.1775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160404  Sterimol/B1: 2.79694  Sterimol/B2: 3.94901  Sterimol/B3: 4.25984
  Sterimol/B4: 6.2712  Sterimol/L: 13.8948 
 
 Surface and Volume Properties
  Accessible surface: 511.041  Positive charged surface: 386.503  Negative charged surface: 124.538  Volume: 326.375
  Hydrophobic surface: 367.464  Hydrophilic surface: 143.577
 
 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.