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


CHEMDIV-ZINC04911318

 MMsINC code: MMs00964774
Type: Neutral
Formula: C26H27NO3
SMILES:   O=C1CC(Cc2[nH]c(C(OCc3ccc(cc3)C)=O)c(c12)C)c1ccc(cc1)CC
InChI:   InChI=1/C26H27NO3/c1-4-18-9-11-20(12-10-18)21-13-22-24(23(28)14-21)17(3)25(27-22)26(29)30-15-19-7-5-16(2)6-8-19/h5-12,21,27H,4,13-15H2,1-3H3/t21-/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)=82.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.98173  SlogP: 5.72998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397981  Sterimol/B1: 2.3077  Sterimol/B2: 3.542  Sterimol/B3: 3.92215
  Sterimol/B4: 10.3916  Sterimol/L: 20.0914 
 
 Surface and Volume Properties
  Accessible surface: 733.673  Positive charged surface: 460.951  Negative charged surface: 272.722  Volume: 405.875
  Hydrophobic surface: 603.466  Hydrophilic surface: 130.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.