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


IBS-ZINC00525566

 MMsINC code: MMs01746269
Type: Neutral
Formula: C18H24O3
SMILES:   OC1C2(C(CC1O)C1C(CC2)c2c(cc(O)cc2)CC1)C
InChI:   InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14+,15-,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)=117.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.387 g/mol  logS: -3.81408  SlogP: 2.57997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280519  Sterimol/B1: 3.08491  Sterimol/B2: 3.2127  Sterimol/B3: 5.62655
  Sterimol/B4: 5.70722  Sterimol/L: 13.3425 
 
 Surface and Volume Properties
  Accessible surface: 480.002  Positive charged surface: 344.473  Negative charged surface: 135.529  Volume: 282.375
  Hydrophobic surface: 325.765  Hydrophilic surface: 154.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.