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


IFLAB-ZINC00202849

 MMsINC code: MMs01977244
Type: Neutral
Formula: C17H24N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1ccc(cc1C)C)C(O)=O
InChI:   InChI=1/C17H24N2O4/c1-11-5-6-14(12(2)8-11)19-16(20)9-15(17(21)22)18-10-13-4-3-7-23-13/h5-6,8,13,15,18H,3-4,7,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,15-/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)=81.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.56108  SlogP: 1.85384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397146  Sterimol/B1: 2.38276  Sterimol/B2: 2.55949  Sterimol/B3: 3.67891
  Sterimol/B4: 9.53599  Sterimol/L: 15.311 
 
 Surface and Volume Properties
  Accessible surface: 607.656  Positive charged surface: 424.011  Negative charged surface: 183.645  Volume: 315.375
  Hydrophobic surface: 481.767  Hydrophilic surface: 125.889
 
 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.