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


CHEMBRIDGE-ZINC03872832

 MMsINC code: MMs00755154
Type: Neutral
Formula: C21H30O5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19+,20+,21-/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)=185.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.93477  SlogP: 1.7816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140121  Sterimol/B1: 2.61231  Sterimol/B2: 4.15209  Sterimol/B3: 4.96573
  Sterimol/B4: 5.35457  Sterimol/L: 15.828 
 
 Surface and Volume Properties
  Accessible surface: 542.58  Positive charged surface: 380.565  Negative charged surface: 162.015  Volume: 344.375
  Hydrophobic surface: 348.673  Hydrophilic surface: 193.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.