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


ENAMINE-ZINC03569137

 MMsINC code: MMs01513005
Type: Neutral
Formula: C17H15NO5
SMILES:   O(C(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O)C1CCCC1=O
InChI:   InChI=1/C17H15NO5/c1-2-8-18-15(20)11-7-6-10(9-12(11)16(18)21)17(22)23-14-5-3-4-13(14)19/h2,6-7,9,14H,1,3-5,8H2/t14-/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)=50.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.309 g/mol  logS: -3.57834  SlogP: 1.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381968  Sterimol/B1: 2.73114  Sterimol/B2: 2.78416  Sterimol/B3: 4.63378
  Sterimol/B4: 5.46555  Sterimol/L: 17.7884 
 
 Surface and Volume Properties
  Accessible surface: 560.978  Positive charged surface: 323.563  Negative charged surface: 237.415  Volume: 286.125
  Hydrophobic surface: 355.855  Hydrophilic surface: 205.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.