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


PEPTECH-ZINC04241383

 MMsINC code: MMs02617247
Type: Ionized
Formula: C18H24NO4-
SMILES:   O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1cc(ccc1)C
InChI:   InChI=1/C18H25NO4/c1-12-6-5-7-13(8-12)9-14-10-15(16(20)21)19(11-14)17(22)23-18(2,3)4/h5-8,14-15H,9-11H2,1-4H3,(H,20,21)/p-1/t14-,15+/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)=55.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -3.70209  SlogP: 1.91299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126791  Sterimol/B1: 2.25179  Sterimol/B2: 2.7225  Sterimol/B3: 4.81656
  Sterimol/B4: 9.70569  Sterimol/L: 13.4659 
 
 Surface and Volume Properties
  Accessible surface: 597.244  Positive charged surface: 372.873  Negative charged surface: 224.371  Volume: 321.5
  Hydrophobic surface: 451.79  Hydrophilic surface: 145.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs02617246
PEPTECH-ZINC04241383