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


NCID-ZINC05276757

 MMsINC code: MMs02450851
Type: Neutral
Formula: C19H26O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C
InChI:   InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,11,14-17,21H,5-10H2,1-2H3/t14-,15+,16+,17+,18-,19+/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)=92.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -3.93945  SlogP: 3.6552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192753  Sterimol/B1: 2.36124  Sterimol/B2: 3.93512  Sterimol/B3: 3.95115
  Sterimol/B4: 5.7277  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 477.865  Positive charged surface: 335.683  Negative charged surface: 142.182  Volume: 290.125
  Hydrophobic surface: 355.27  Hydrophilic surface: 122.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.