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


PUBCHEM-ZINC06186381

 MMsINC code: MMs03587475
Type: Neutral
Formula: C20H30O3
SMILES:   O(C(=O)C)C1CC2=CC3C4CCC(O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H30O3/c1-12(21)23-14-6-8-19(2)13(10-14)11-15-16-4-5-18(22)20(16,3)9-7-17(15)19/h11,14-18,22H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-/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)=127.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.71958  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142084  Sterimol/B1: 2.99452  Sterimol/B2: 3.83367  Sterimol/B3: 4.53871
  Sterimol/B4: 4.99314  Sterimol/L: 15.8683 
 
 Surface and Volume Properties
  Accessible surface: 533.415  Positive charged surface: 392.955  Negative charged surface: 140.46  Volume: 323.625
  Hydrophobic surface: 428.146  Hydrophilic surface: 105.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.