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


CHEMDIV-ZINC03634386

 MMsINC code: MMs00912426
Type: Neutral
Formula: C23H25NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-21H,11-14H2,(H,24,25)(H,26,27)/t18-,19+,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)=84.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -3.78937  SlogP: 3.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10853  Sterimol/B1: 2.12402  Sterimol/B2: 3.83631  Sterimol/B3: 4.26835
  Sterimol/B4: 8.89731  Sterimol/L: 16.9157 
 
 Surface and Volume Properties
  Accessible surface: 661.874  Positive charged surface: 410.202  Negative charged surface: 251.672  Volume: 371.625
  Hydrophobic surface: 512.827  Hydrophilic surface: 149.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00912427
CHEMDIV-ZINC03634386