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


PUBCHEM-ZINC05762190

 MMsINC code: MMs03375534
Type: Ionized
Formula: C25H25O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1cc2c(cc3c(c2)C(CCC3(C)C)(C)C)cc1
InChI:   InChI=1/C25H26O2/c1-24(2)11-12-25(3,4)22-15-20-13-18(9-10-19(20)14-21(22)24)16-5-7-17(8-6-16)23(26)27/h5-10,13-15H,11-12H2,1-4H3,(H,26,27)/p-1

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)=101.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.473 g/mol  logS: -9.85611  SlogP: 5.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578353  Sterimol/B1: 2.20217  Sterimol/B2: 3.34887  Sterimol/B3: 5.36628
  Sterimol/B4: 6.76316  Sterimol/L: 18.2649 
 
 Surface and Volume Properties
  Accessible surface: 625.376  Positive charged surface: 354.137  Negative charged surface: 253.347  Volume: 370.75
  Hydrophobic surface: 477.929  Hydrophilic surface: 147.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03375533
PUBCHEM-ZINC05762190