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


NCID-ZINC01532730

 MMsINC code: MMs02218885
Type: Neutral
Formula: C16H24N2O4
SMILES:   OC(C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,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)=77.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.63656  SlogP: 0.53277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129917  Sterimol/B1: 1.98421  Sterimol/B2: 3.54996  Sterimol/B3: 5.52808
  Sterimol/B4: 7.00336  Sterimol/L: 14.7261 
 
 Surface and Volume Properties
  Accessible surface: 566.408  Positive charged surface: 354.018  Negative charged surface: 212.391  Volume: 304.5
  Hydrophobic surface: 349.885  Hydrophilic surface: 216.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.