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


AURORAFEINCHEMIE-ZINC02295759

 MMsINC code: MMs00452473
Type: Neutral
Formula: C15H19NO4
SMILES:   O=C1N(CCCCCC(O)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/t9-,10+,12-,13-/m0/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)=80.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -1.02098  SlogP: 1.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058826  Sterimol/B1: 2.85357  Sterimol/B2: 3.70507  Sterimol/B3: 4.40012
  Sterimol/B4: 4.75182  Sterimol/L: 17.0806 
 
 Surface and Volume Properties
  Accessible surface: 516.711  Positive charged surface: 342.319  Negative charged surface: 174.392  Volume: 263.5
  Hydrophobic surface: 312.674  Hydrophilic surface: 204.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00452474
AURORAFEINCHEMIE-ZINC02295759