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


FDA-ZINC03831178

 MMsINC code: MMs01727098
Type: Neutral
Formula: C21H25NO3
SMILES:   O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=C)CC1CC1
InChI:   InChI=1/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,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)=136.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -2.60319  SlogP: 2.51247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197903  Sterimol/B1: 3.36191  Sterimol/B2: 3.59486  Sterimol/B3: 4.85036
  Sterimol/B4: 6.79648  Sterimol/L: 14.67 
 
 Surface and Volume Properties
  Accessible surface: 542.615  Positive charged surface: 381.494  Negative charged surface: 161.121  Volume: 328.375
  Hydrophobic surface: 379.935  Hydrophilic surface: 162.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01727099
FDA-ZINC03831178