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


NCID-ZINC05758085

 MMsINC code: MMs02494392
Type: Neutral
Formula: C21H26O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C21H26O3/c1-21-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(21)10-13-11-19(22)24-20(13)21/h4,6,9,13,16-18,20H,3,5,7-8,10-11H2,1-2H3/t13-,16-,17-,18-,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)=152.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.436 g/mol  logS: -5.14675  SlogP: 4.09287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580514  Sterimol/B1: 1.969  Sterimol/B2: 3.42795  Sterimol/B3: 4.78951
  Sterimol/B4: 5.59497  Sterimol/L: 18.1077 
 
 Surface and Volume Properties
  Accessible surface: 544.537  Positive charged surface: 387.388  Negative charged surface: 157.149  Volume: 323.5
  Hydrophobic surface: 450.729  Hydrophilic surface: 93.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.