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


PUBCHEM-ZINC03068345

 MMsINC code: MMs02988955
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CCCCC)c1ccccc1C(=O)NC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C21H25NO4/c1-2-3-9-14-26-19-13-8-7-12-17(19)21(25)22-18(15-20(23)24)16-10-5-4-6-11-16/h4-8,10-13,18H,2-3,9,14-15H2,1H3,(H,22,25)(H,23,24)/t18-/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)=63.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.78647  SlogP: 4.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129617  Sterimol/B1: 4.66293  Sterimol/B2: 4.67702  Sterimol/B3: 5.40894
  Sterimol/B4: 8.094  Sterimol/L: 16.4174 
 
 Surface and Volume Properties
  Accessible surface: 666.948  Positive charged surface: 435.16  Negative charged surface: 231.788  Volume: 356.875
  Hydrophobic surface: 534.456  Hydrophilic surface: 132.492
 
 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


MMs02988956
PUBCHEM-ZINC03068345