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


ENAMINE-ZINC03281403

 MMsINC code: MMs01348136
Type: Neutral
Formula: C15H18NO3-
SMILES:   O=C(N1CC(CC(C1)C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H19NO3/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)/p-1/t10-,11-/m0/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)=46.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.313 g/mol  logS: -2.81256  SlogP: 1.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187864  Sterimol/B1: 2.216  Sterimol/B2: 3.17355  Sterimol/B3: 5.20155
  Sterimol/B4: 6.11079  Sterimol/L: 13.5728 
 
 Surface and Volume Properties
  Accessible surface: 470.076  Positive charged surface: 290.14  Negative charged surface: 179.936  Volume: 257.875
  Hydrophobic surface: 343.696  Hydrophilic surface: 126.38
 
 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:  
   

Ions/Tautomers related molecules


MMs01348137
ENAMINE-ZINC03281403