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


PUBCHEM-ZINC05758788

 MMsINC code: MMs03373028
Type: Neutral
Formula: C27H44O2
SMILES:   O1C23CC(O)CCC2(C2C(C4CCC(C(CCCC(C)C)C)C4(CC2)C)=CC13)C
InChI:   InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/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)=212.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.10293  SlogP: 6.52  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062088  Sterimol/B1: 3.05902  Sterimol/B2: 4.36688  Sterimol/B3: 5.07797
  Sterimol/B4: 5.17831  Sterimol/L: 19.8442 
 
 Surface and Volume Properties
  Accessible surface: 656.513  Positive charged surface: 500.034  Negative charged surface: 156.479  Volume: 431.25
  Hydrophobic surface: 526.199  Hydrophilic surface: 130.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.