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


PEPTECH-ZINC04241190

 MMsINC code: MMs02617153
Type: Ionized
Formula: C19H26NO4-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1(CCCc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C19H27NO4/c1-18(2,3)24-17(23)20-14-8-13-19(20,16(21)22)12-7-11-15-9-5-4-6-10-15/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,21,22)/p-1/t19-/m1/s1

Download   format file 
Drug Similarity  |  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)=61.0236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -4.0706  SlogP: 2.52887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180014  Sterimol/B1: 2.50873  Sterimol/B2: 3.69221  Sterimol/B3: 4.73886
  Sterimol/B4: 8.82165  Sterimol/L: 14.0771 
 
 Surface and Volume Properties
  Accessible surface: 596.369  Positive charged surface: 378.973  Negative charged surface: 217.396  Volume: 338.75
  Hydrophobic surface: 472.859  Hydrophilic surface: 123.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02617152
PEPTECH-ZINC04241190