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


MICROSOURCE-ZINC03979064

 MMsINC code: MMs02189542
Type: Neutral
Formula: C22H32O3
SMILES:   O(C(=O)CC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17+,18-,19+,21+,22+/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)=135.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.28391  SlogP: 4.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.074166  Sterimol/B1: 2.96877  Sterimol/B2: 3.06056  Sterimol/B3: 3.92863
  Sterimol/B4: 5.85193  Sterimol/L: 18.1592 
 
 Surface and Volume Properties
  Accessible surface: 579.438  Positive charged surface: 410.841  Negative charged surface: 168.598  Volume: 350.75
  Hydrophobic surface: 460.139  Hydrophilic surface: 119.299
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.