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


PUBCHEM-ZINC06575232

 MMsINC code: MMs03804886
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C21H23N3O6/c25-18(22-13-19(26)27)12-23-20(28)17(11-15-7-3-1-4-8-15)24-21(29)30-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,25)(H,23,28)(H,24,29)(H,26,27)/t17-/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)=78.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -3.77818  SlogP: 1.10747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314248  Sterimol/B1: 2.3188  Sterimol/B2: 3.28702  Sterimol/B3: 3.57397
  Sterimol/B4: 9.63377  Sterimol/L: 22.1313 
 
 Surface and Volume Properties
  Accessible surface: 710.946  Positive charged surface: 431.316  Negative charged surface: 279.63  Volume: 382.125
  Hydrophobic surface: 468.349  Hydrophilic surface: 242.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03804887
PUBCHEM-ZINC06575232