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


PUBCHEM-ZINC06256474

 MMsINC code: MMs03641958
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(C)C)c1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C21H30O3/c1-12(2)24-19-11-16-13(10-18(19)22)4-5-15-14(16)8-9-21(3)17(15)6-7-20(21)23/h10-12,14-15,17,20,22-23H,4-9H2,1-3H3/t14-,15-,17+,20-,21+/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)=130.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.92319  SlogP: 4.39637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188441  Sterimol/B1: 2.74624  Sterimol/B2: 3.61764  Sterimol/B3: 5.91286
  Sterimol/B4: 6.12514  Sterimol/L: 14.315 
 
 Surface and Volume Properties
  Accessible surface: 561.984  Positive charged surface: 413.882  Negative charged surface: 148.103  Volume: 335.25
  Hydrophobic surface: 412.499  Hydrophilic surface: 149.485
 
 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.