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


NCID-ZINC04896529

 MMsINC code: MMs02413603
Type: Neutral
Formula: C19H30O4
SMILES:   O1C2CC(=O)CCC2(C2C(C3CCC(O)C3(CC2)C)C1OC)C
InChI:   InChI=1/C19H30O4/c1-18-9-7-13-16(12(18)4-5-14(18)21)17(22-3)23-15-10-11(20)6-8-19(13,15)2/h12-17,21H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17-,18-,19+/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)=116.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.445 g/mol  logS: -2.35205  SlogP: 2.9204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132029  Sterimol/B1: 2.02426  Sterimol/B2: 3.36783  Sterimol/B3: 4.79945
  Sterimol/B4: 7.58478  Sterimol/L: 14.3879 
 
 Surface and Volume Properties
  Accessible surface: 521.401  Positive charged surface: 397.571  Negative charged surface: 123.83  Volume: 318.625
  Hydrophobic surface: 403.563  Hydrophilic surface: 117.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.