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


AURORAFEINCHEMIE-ZINC04090533

 MMsINC code: MMs00468571
Type: Neutral
Formula: C18H22O4
SMILES:   OC1C2(C(CC1O)C1CC(=O)c3cc(O)ccc3C1CC2)C
InChI:   InChI=1/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12+,14-,16+,17-,18-/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)=120.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.37 g/mol  logS: -2.82376  SlogP: 2.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315416  Sterimol/B1: 3.12662  Sterimol/B2: 3.95724  Sterimol/B3: 4.59222
  Sterimol/B4: 6.02161  Sterimol/L: 12.544 
 
 Surface and Volume Properties
  Accessible surface: 483.814  Positive charged surface: 320.702  Negative charged surface: 163.112  Volume: 282.75
  Hydrophobic surface: 295.411  Hydrophilic surface: 188.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.