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


PUBCHEM-ZINC04095551

 MMsINC code: MMs03089409
Type: Neutral
Formula: C21H30O5
SMILES:   OC1C2C(C3CCC(C(=O)CO)C3(C1)CO)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16-,17-,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)=159.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.466 g/mol  logS: -2.67749  SlogP: 1.6391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194991  Sterimol/B1: 3.21476  Sterimol/B2: 3.89335  Sterimol/B3: 5.03561
  Sterimol/B4: 5.64052  Sterimol/L: 14.4068 
 
 Surface and Volume Properties
  Accessible surface: 541.339  Positive charged surface: 386.605  Negative charged surface: 154.734  Volume: 345.125
  Hydrophobic surface: 353.754  Hydrophilic surface: 187.585
 
 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.