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


FDA-ZINC03830767

 MMsINC code: MMs01726689
Type: Neutral
Formula: C25H28O3
SMILES:   O(C(=O)c1ccccc1)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21+,22+,23+,25+/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)=134.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -6.6944  SlogP: 5.12277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637801  Sterimol/B1: 2.33021  Sterimol/B2: 3.61369  Sterimol/B3: 4.59938
  Sterimol/B4: 5.20508  Sterimol/L: 20.0236 
 
 Surface and Volume Properties
  Accessible surface: 636.827  Positive charged surface: 420.444  Negative charged surface: 216.383  Volume: 375.125
  Hydrophobic surface: 550.633  Hydrophilic surface: 86.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.