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


PUBCHEM-ZINC06488183

 MMsINC code: MMs03762939
Type: Neutral
Formula: C20H31NO5
SMILES:   O1C(CCC\C=C\C2C(CC(OC(=O)CN(C)C)C2)C(O)\C=C\C1=O)C
InChI:   InChI=1/C20H31NO5/c1-14-7-5-4-6-8-15-11-16(26-20(24)13-21(2)3)12-17(15)18(22)9-10-19(23)25-14/h6,8-10,14-18,22H,4-5,7,11-13H2,1-3H3/b8-6+,10-9+/t14-,15-,16+,17+,18-/m1/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)=81.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.47 g/mol  logS: -2.57402  SlogP: 2.0749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0985072  Sterimol/B1: 2.1408  Sterimol/B2: 4.87573  Sterimol/B3: 5.15829
  Sterimol/B4: 6.19263  Sterimol/L: 17.6269 
 
 Surface and Volume Properties
  Accessible surface: 629.75  Positive charged surface: 489.32  Negative charged surface: 140.431  Volume: 371
  Hydrophobic surface: 480.046  Hydrophilic surface: 149.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.