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


TOSLAB-ZINC03765116

 MMsINC code: MMs03948372
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)NC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C21H25NO4/c1-2-3-7-14-26-18-12-10-17(11-13-18)21(25)22-19(15-20(23)24)16-8-5-4-6-9-16/h4-6,8-13,19H,2-3,7,14-15H2,1H3,(H,22,25)(H,23,24)/t19-/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)=55.3016 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: 0.0694127  Sterimol/B1: 2.94138  Sterimol/B2: 5.20434  Sterimol/B3: 6.10041
  Sterimol/B4: 6.12295  Sterimol/L: 20.4861 
 
 Surface and Volume Properties
  Accessible surface: 682.592  Positive charged surface: 437.189  Negative charged surface: 245.404  Volume: 359.25
  Hydrophobic surface: 537.85  Hydrophilic surface: 144.742
 
 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


MMs03948373
TOSLAB-ZINC03765116