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


CHEMBRIDGE-ZINC04179696

 MMsINC code: MMs00764872
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+/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)=84.9762 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: 0.102402  Sterimol/B1: 2.097  Sterimol/B2: 3.37607  Sterimol/B3: 4.95829
  Sterimol/B4: 8.82242  Sterimol/L: 17.1721 
 
 Surface and Volume Properties
  Accessible surface: 637.657  Positive charged surface: 401.8  Negative charged surface: 235.857  Volume: 366.75
  Hydrophobic surface: 517.41  Hydrophilic surface: 120.247
 
 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


MMs00764873
CHEMBRIDGE-ZINC04179696