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


MICROSOURCE-ZINC03978420

 MMsINC code: MMs02189074
Type: Neutral
Formula: C23H32O4
SMILES:   O1CC(=CC1=O)C1CC=C2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C23H32O4/c1-22-8-7-15(24)10-14(22)3-4-16-18-6-5-17(13-9-20(26)27-12-13)23(18,2)11-19(25)21(16)22/h6,9,14-17,19,21,24-25H,3-5,7-8,10-12H2,1-2H3/t14-,15+,16-,17+,19+,21+,22+,23-/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)=138.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -3.93041  SlogP: 3.3803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194543  Sterimol/B1: 2.92993  Sterimol/B2: 3.18186  Sterimol/B3: 5.83517
  Sterimol/B4: 5.87625  Sterimol/L: 15.5078 
 
 Surface and Volume Properties
  Accessible surface: 565.583  Positive charged surface: 395.601  Negative charged surface: 169.983  Volume: 360.625
  Hydrophobic surface: 361.628  Hydrophilic surface: 203.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.