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


NCID-ZINC05758087

 MMsINC code: MMs02494394
Type: Neutral
Formula: C20H24O3
SMILES:   O1C2C(CC1=O)CC1C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C20H24O3/c1-20-7-6-15-14-5-3-13(21)8-11(14)2-4-16(15)17(20)9-12-10-18(22)23-19(12)20/h3,5,8,12,15-17,19,21H,2,4,6-7,9-10H2,1H3/t12-,15+,16-,17-,19-,20-/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)=121.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.409 g/mol  logS: -4.73442  SlogP: 3.78987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872988  Sterimol/B1: 2.17771  Sterimol/B2: 4.03553  Sterimol/B3: 4.38136
  Sterimol/B4: 5.02453  Sterimol/L: 16.7018 
 
 Surface and Volume Properties
  Accessible surface: 512.68  Positive charged surface: 339.791  Negative charged surface: 172.889  Volume: 302
  Hydrophobic surface: 376.084  Hydrophilic surface: 136.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.