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


IBS-ZINC00501338

 MMsINC code: MMs01741386
Type: Neutral
Formula: C19H27NO4
SMILES:   O1N=C(CC1OC(=O)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C19H27NO4/c1-11(21)23-16-10-15(20-24-16)12-8-13(18(2,3)4)17(22)14(9-12)19(5,6)7/h8-9,16,22H,10H2,1-7H3/t16-/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)=108.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.29467  SlogP: 4.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680666  Sterimol/B1: 3.2197  Sterimol/B2: 4.07534  Sterimol/B3: 5.81242
  Sterimol/B4: 6.23508  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 601.435  Positive charged surface: 381.272  Negative charged surface: 220.164  Volume: 334
  Hydrophobic surface: 397.893  Hydrophilic surface: 203.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.