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


IBS-ZINC00519451

MMsINC code: MMs01744308

Type: Neutral
Formula: C18H24O3
SMILES:   O1CC2(CO)C(C(C1c1ccc(O)cc1)C(=CC2C)C)C
InChI:   InChI=1/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16+,17+,18-/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)=115.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -2.89199  SlogP: 3.386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160978  Sterimol/B1: 2.48978  Sterimol/B2: 2.97994  Sterimol/B3: 4.94453
  Sterimol/B4: 6.94312  Sterimol/L: 14.4133 
 
 Surface and Volume Properties
  Accessible surface: 489.365  Positive charged surface: 348.663  Negative charged surface: 140.702  Volume: 289.375
  Hydrophobic surface: 349.904  Hydrophilic surface: 139.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.