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


NCID-ZINC04578684

 MMsINC code: MMs02391682
Type: Neutral
Formula: C16H26O2
SMILES:   OC(C1(CC=CCC1C)CO)C1CC=CCC1C
InChI:   InChI=1/C16H26O2/c1-12-7-3-4-9-14(12)15(18)16(11-17)10-6-5-8-13(16)2/h3-6,12-15,17-18H,7-11H2,1-2H3/t12-,13+,14+,15+,16+/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)=97.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -2.11056  SlogP: 2.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234792  Sterimol/B1: 2.50083  Sterimol/B2: 2.95583  Sterimol/B3: 5.28822
  Sterimol/B4: 5.59631  Sterimol/L: 12.3838 
 
 Surface and Volume Properties
  Accessible surface: 456.254  Positive charged surface: 329.675  Negative charged surface: 126.579  Volume: 265.375
  Hydrophobic surface: 313.254  Hydrophilic surface: 143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.