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


NCID-ZINC05103775

 MMsINC code: MMs02440125
Type: Neutral
Formula: C21H26O4
SMILES:   O1CCOC12C1CC\C(=C/c3ccc(OC)cc3)\C(=O)C1(CCC2)C
InChI:   InChI=1/C21H26O4/c1-20-10-3-11-21(24-12-13-25-21)18(20)9-6-16(19(20)22)14-15-4-7-17(23-2)8-5-15/h4-5,7-8,14,18H,3,6,9-13H2,1-2H3/b16-14-/t18-,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)=163.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.435 g/mol  logS: -3.76692  SlogP: 3.991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0882356  Sterimol/B1: 2.54585  Sterimol/B2: 4.1288  Sterimol/B3: 5.04444
  Sterimol/B4: 5.62488  Sterimol/L: 17.034 
 
 Surface and Volume Properties
  Accessible surface: 563.957  Positive charged surface: 432.575  Negative charged surface: 131.382  Volume: 334.375
  Hydrophobic surface: 521.589  Hydrophilic surface: 42.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.