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


IBS-ZINC04037903

 MMsINC code: MMs01876331
Type: Neutral
Formula: C21H35NO3
SMILES:   OC1CC2CCC3C4CCC(NC(OC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H35NO3/c1-20-10-8-14(23)12-13(20)4-5-15-16-6-7-18(22-19(24)25-3)21(16,2)11-9-17(15)20/h13-18,23H,4-12H2,1-3H3,(H,22,24)/t13-,14+,15+,16+,17-,18+,20-,21-/m0/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)=101.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -5.10435  SlogP: 4.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173089  Sterimol/B1: 2.88929  Sterimol/B2: 5.10341  Sterimol/B3: 5.26452
  Sterimol/B4: 5.63898  Sterimol/L: 15.1357 
 
 Surface and Volume Properties
  Accessible surface: 556.263  Positive charged surface: 431.631  Negative charged surface: 124.632  Volume: 353.375
  Hydrophobic surface: 445.016  Hydrophilic surface: 111.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.