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


IFLAB-ZINC04279957

 MMsINC code: MMs02035843
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1ccccc1C)C(O)=O
InChI:   InChI=1/C16H22N2O4/c1-11-5-2-3-7-13(11)18-15(19)9-14(16(20)21)17-10-12-6-4-8-22-12/h2-3,5,7,12,14,17H,4,6,8-10H2,1H3,(H,18,19)(H,20,21)/t12-,14-/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)=78.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.08716  SlogP: 1.54542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097379  Sterimol/B1: 2.22543  Sterimol/B2: 5.54263  Sterimol/B3: 5.54541
  Sterimol/B4: 6.26603  Sterimol/L: 14.5118 
 
 Surface and Volume Properties
  Accessible surface: 574.511  Positive charged surface: 402.271  Negative charged surface: 172.24  Volume: 296.25
  Hydrophobic surface: 453.717  Hydrophilic surface: 120.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.