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


NCID-ZINC05812010

 MMsINC code: MMs02501242
Type: Neutral
Formula: C20H30O3
SMILES:   O1C2(CCC13C=COC3)C(C)C(=O)CC1C2(CCCC1(C)C)C
InChI:   InChI=1/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16+,18-,19-,20-/m0/s1

Download   format file 
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)=143.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.45477  SlogP: 4.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274504  Sterimol/B1: 2.53945  Sterimol/B2: 3.99548  Sterimol/B3: 4.47484
  Sterimol/B4: 7.74444  Sterimol/L: 12.634 
 
 Surface and Volume Properties
  Accessible surface: 499.178  Positive charged surface: 332.838  Negative charged surface: 166.34  Volume: 322.25
  Hydrophobic surface: 387.924  Hydrophilic surface: 111.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.