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


PUBCHEM-ZINC06344602

 MMsINC code: MMs03678160
Type: Neutral
Formula: C24H32N2O5
SMILES:   O1C(CNC(=O)C(C\C=C/CCCC1=O)CC(=O)N1CCCC1CO)c1ccccc1
InChI:   InChI=1/C24H32N2O5/c27-17-20-12-8-14-26(20)22(28)15-19-11-4-1-2-7-13-23(29)31-21(16-25-24(19)30)18-9-5-3-6-10-18/h1,3-6,9-10,19-21,27H,2,7-8,11-17H2,(H,25,30)/b4-1-/t19-,20+,21-/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)=191.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -2.80964  SlogP: 2.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295488  Sterimol/B1: 3.21927  Sterimol/B2: 3.38351  Sterimol/B3: 5.92871
  Sterimol/B4: 9.858  Sterimol/L: 13.665 
 
 Surface and Volume Properties
  Accessible surface: 617.852  Positive charged surface: 448.921  Negative charged surface: 168.932  Volume: 412.5
  Hydrophobic surface: 496.006  Hydrophilic surface: 121.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.