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


PUBCHEM-ZINC06202569

 MMsINC code: MMs03610144
Type: Neutral
Formula: C27H36O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C\C(=C/c2ccccc2)\C(=O)CC1CC3)C)C
InChI:   InChI=1/C27H36O2/c1-25-17-19(15-18-7-5-4-6-8-18)24(28)16-20(25)9-10-21-22(25)11-13-26(2)23(21)12-14-27(26,3)29/h4-8,15,20-23,29H,9-14,16-17H2,1-3H3/b19-15-/t20-,21-,22+,23-,25-,26-,27+/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)=205.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.583 g/mol  logS: -6.95536  SlogP: 6.0427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0900664  Sterimol/B1: 2.8553  Sterimol/B2: 3.8705  Sterimol/B3: 5.28116
  Sterimol/B4: 5.2847  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 628.247  Positive charged surface: 433.918  Negative charged surface: 194.329  Volume: 405.875
  Hydrophobic surface: 537.787  Hydrophilic surface: 90.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.