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


NCID-ZINC04758238

 MMsINC code: MMs02400550
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C)CC
InChI:   InChI=1/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h7,10,14,16-18,23H,4-6,8-9,11-13H2,1-3H3/t14-,16-,17+,18-,19-,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)=154.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.17787  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127373  Sterimol/B1: 3.61672  Sterimol/B2: 3.67413  Sterimol/B3: 3.77256
  Sterimol/B4: 4.72884  Sterimol/L: 15.6662 
 
 Surface and Volume Properties
  Accessible surface: 516.207  Positive charged surface: 359.753  Negative charged surface: 156.454  Volume: 329
  Hydrophobic surface: 389.184  Hydrophilic surface: 127.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.