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


IFLAB-ZINC04279108

 MMsINC code: MMs02035259
Type: Neutral
Formula: C21H35NO4
SMILES:   O1C(CN(CC1C)CC(O)COCCOc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C21H35NO4/c1-16-12-22(13-17(2)26-16)14-19(23)15-24-10-11-25-20-8-6-18(7-9-20)21(3,4)5/h6-9,16-17,19,23H,10-15H2,1-5H3/t16-,17+,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)=124.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.514 g/mol  logS: -4.23873  SlogP: 2.8496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296028  Sterimol/B1: 3.22451  Sterimol/B2: 3.70648  Sterimol/B3: 5.51099
  Sterimol/B4: 5.51342  Sterimol/L: 21.5223 
 
 Surface and Volume Properties
  Accessible surface: 725.056  Positive charged surface: 543.195  Negative charged surface: 181.861  Volume: 385.625
  Hydrophobic surface: 568.363  Hydrophilic surface: 156.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02035260
IFLAB-ZINC04279108