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


PUBCHEM-ZINC00109931

 MMsINC code: MMs02633212
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1CCCC1CNC(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2
InChI:   InChI=1/C18H22N2O4/c1-2-20-15-8-4-3-7-13(15)14(17(20)18(22)23)10-16(21)19-11-12-6-5-9-24-12/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,19,21)(H,22,23)/t12-/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)=49.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -2.92094  SlogP: 2.46347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474173  Sterimol/B1: 3.03706  Sterimol/B2: 3.82849  Sterimol/B3: 4.07817
  Sterimol/B4: 7.5885  Sterimol/L: 17.1795 
 
 Surface and Volume Properties
  Accessible surface: 598.472  Positive charged surface: 421.252  Negative charged surface: 173.682  Volume: 318.25
  Hydrophobic surface: 454.19  Hydrophilic surface: 144.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02633213
PUBCHEM-ZINC00109931