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


OAKWOOD-ZINC04299305

 MMsINC code: MMs02552937
Type: Neutral
Formula: C15H21NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C15H21NO5/c1-9-5-7-10(8-6-9)12(17)11(13(18)19)16-14(20)21-15(2,3)4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/t11-,12+/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)=63.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -2.85668  SlogP: 2.10182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127837  Sterimol/B1: 2.26152  Sterimol/B2: 3.22794  Sterimol/B3: 3.74953
  Sterimol/B4: 9.59626  Sterimol/L: 13.4284 
 
 Surface and Volume Properties
  Accessible surface: 544.576  Positive charged surface: 332.463  Negative charged surface: 212.114  Volume: 284.875
  Hydrophobic surface: 352.236  Hydrophilic surface: 192.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02552938
OAKWOOD-ZINC04299305