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


PEPTECH-ZINC02385798

 MMsINC code: MMs02616251
Type: Ionized
Formula: C11H16NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(CC#C)CC(=O)[O-]
InChI:   InChI=1/C11H17NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h1,8H,6-7H2,2-4H3,(H,12,15)(H,13,14)/p-1/t8-/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)=-0.353027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -1.76034  SlogP: 0.043008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133965  Sterimol/B1: 3.6017  Sterimol/B2: 3.61153  Sterimol/B3: 4.50215
  Sterimol/B4: 6.39384  Sterimol/L: 11.809 
 
 Surface and Volume Properties
  Accessible surface: 461.813  Positive charged surface: 270.93  Negative charged surface: 190.883  Volume: 226.25
  Hydrophobic surface: 280.346  Hydrophilic surface: 181.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02616250
PEPTECH-ZINC02385798