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


NCID-ZINC05572943

 MMsINC code: MMs02476509
Type: Neutral
Formula: C20H30O3
SMILES:   o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C
InChI:   InChI=1/C20H30O3/c1-11-12-6-9-23-14(12)10-13-15(11)16(21)17(22)18-19(2,3)7-5-8-20(13,18)4/h6,9,11,13,15-18,21-22H,5,7-8,10H2,1-4H3/t11-,13+,15+,16-,17-,18-,20+/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)=150.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -5.36158  SlogP: 3.73957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17164  Sterimol/B1: 3.13204  Sterimol/B2: 3.20855  Sterimol/B3: 4.89334
  Sterimol/B4: 6.76619  Sterimol/L: 13.8053 
 
 Surface and Volume Properties
  Accessible surface: 505.533  Positive charged surface: 342.598  Negative charged surface: 162.934  Volume: 320.375
  Hydrophobic surface: 375.328  Hydrophilic surface: 130.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.