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


IBS-ZINC04371552

 MMsINC code: MMs01885704
Type: Neutral
Formula: C24H48NO3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)NC(C)(C)C
InChI:   InChI=1/C24H48NO3P/c1-16(2)20-12-10-18(5)14-22(20)27-29(26,25-24(7,8)9)28-23-15-19(6)11-13-21(23)17(3)4/h16-23H,10-15H2,1-9H3,(H,25,26)/t18-,19+,20-,21+,22-,23-,29-/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)=80.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.626 g/mol  logS: -6.72744  SlogP: 6.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255374  Sterimol/B1: 3.6296  Sterimol/B2: 5.0218  Sterimol/B3: 6.09005
  Sterimol/B4: 7.57109  Sterimol/L: 14.5625 
 
 Surface and Volume Properties
  Accessible surface: 650.766  Positive charged surface: 473.577  Negative charged surface: 177.188  Volume: 453.75
  Hydrophobic surface: 505.972  Hydrophilic surface: 144.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.