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


ASINEX-ZINC00377615

 MMsINC code: MMs00126485
Type: Neutral
Formula: C15H23NO3
SMILES:   OC(=O)C1CC=C(CC1C(=O)NC1CCCCC1)C
InChI:   InChI=1/C15H23NO3/c1-10-7-8-12(15(18)19)13(9-10)14(17)16-11-5-3-2-4-6-11/h7,11-13H,2-6,8-9H2,1H3,(H,16,17)(H,18,19)/t12-,13+/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)=16.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -1.49195  SlogP: 2.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108325  Sterimol/B1: 2.2615  Sterimol/B2: 3.24432  Sterimol/B3: 3.85109
  Sterimol/B4: 8.43598  Sterimol/L: 13.3656 
 
 Surface and Volume Properties
  Accessible surface: 494.971  Positive charged surface: 372.938  Negative charged surface: 122.033  Volume: 264.875
  Hydrophobic surface: 393.381  Hydrophilic surface: 101.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00126486
ASINEX-ZINC00377615