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


KEYORGANICS-ZINC01394496

 MMsINC code: MMs02102136
Type: Neutral
Formula: C17H21NO3
SMILES:   O=C1N(C(C(C1)C(O)=O)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C17H21NO3/c19-15-11-14(17(20)21)16(12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,20,21)/t14-,16-/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)=32.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -2.67924  SlogP: 3.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179051  Sterimol/B1: 2.40019  Sterimol/B2: 3.4793  Sterimol/B3: 4.0736
  Sterimol/B4: 7.61075  Sterimol/L: 12.9587 
 
 Surface and Volume Properties
  Accessible surface: 496.12  Positive charged surface: 335.107  Negative charged surface: 161.013  Volume: 280.5
  Hydrophobic surface: 396.67  Hydrophilic surface: 99.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02102137
KEYORGANICS-ZINC01394496