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


AURORAFEINCHEMIE-ZINC04023146

 MMsINC code: MMs00460753
Type: Neutral
Formula: C28H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC=C(C(=O)c5ccccc5)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H34O3/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)26(30)19-7-5-4-6-8-19/h4-9,12,21-24H,10-11,13-17H2,1-3H3/t21-,22+,23-,24+,27+,28+/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)=131.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.577 g/mol  logS: -7.46433  SlogP: 6.3001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802801  Sterimol/B1: 2.27927  Sterimol/B2: 2.69194  Sterimol/B3: 4.93998
  Sterimol/B4: 7.20856  Sterimol/L: 19.3144 
 
 Surface and Volume Properties
  Accessible surface: 675.794  Positive charged surface: 433.713  Negative charged surface: 242.081  Volume: 426.625
  Hydrophobic surface: 563.922  Hydrophilic surface: 111.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.