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


MICROSOURCE-ZINC03978399

 MMsINC code: MMs02189054
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18+,20+,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)=160.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.43343  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187607  Sterimol/B1: 2.83395  Sterimol/B2: 3.18788  Sterimol/B3: 5.85505
  Sterimol/B4: 5.91644  Sterimol/L: 15.7253 
 
 Surface and Volume Properties
  Accessible surface: 562.586  Positive charged surface: 409.211  Negative charged surface: 153.375  Volume: 372
  Hydrophobic surface: 361.705  Hydrophilic surface: 200.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.