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


NCID-ZINC04743907

 MMsINC code: MMs02399711
Type: Neutral
Formula: C20H32O2
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(=CCC1CC3)CO)C
InChI:   InChI=1/C20H32O2/c1-19-10-9-17-15(16(19)7-8-18(19)22)6-5-14-4-3-13(12-21)11-20(14,17)2/h3,14-18,21-22H,4-12H2,1-2H3/t14-,15+,16+,17+,18+,19+,20+/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)=114.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -4.95326  SlogP: 3.9186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104474  Sterimol/B1: 2.02603  Sterimol/B2: 3.56489  Sterimol/B3: 4.69893
  Sterimol/B4: 5.80966  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 519.401  Positive charged surface: 411.844  Negative charged surface: 107.556  Volume: 318
  Hydrophobic surface: 380.626  Hydrophilic surface: 138.775
 
 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.