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


AURORAFEINCHEMIE-ZINC04061147

 MMsINC code: MMs00464805
Type: Neutral
Formula: C25H25ClO2
SMILES:   Clc1ccc(cc1)\C=C\1/CC2C3C(CCC2(C)C/1=O)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C25H25ClO2/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(26)6-3-15/h2-3,5-7,9,12-13,21-23,27H,4,8,10-11,14H2,1H3/b17-12-/t21-,22+,23-,25-/m0/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)=147.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.926 g/mol  logS: -6.92841  SlogP: 6.16427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196282  Sterimol/B1: 1.97991  Sterimol/B2: 4.3308  Sterimol/B3: 4.71009
  Sterimol/B4: 8.12677  Sterimol/L: 16.6927 
 
 Surface and Volume Properties
  Accessible surface: 612.599  Positive charged surface: 348.539  Negative charged surface: 264.06  Volume: 373.625
  Hydrophobic surface: 529.836  Hydrophilic surface: 82.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.