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


PUBCHEM-ZINC05758769

 MMsINC code: MMs03373013
Type: Neutral
Formula: C27H44O4
SMILES:   O1C23C(C4CCC(C(CCCC(C)C)C)C4(CC12)C)=CC(O)C1(O)CC(O)CCC13C
InChI:   InChI=1/C27H44O4/c1-16(2)7-6-8-17(3)19-9-10-20-21-13-22(29)26(30)14-18(28)11-12-25(26,5)27(21)23(31-27)15-24(19,20)4/h13,16-20,22-23,28-30H,6-12,14-15H2,1-5H3/t17-,18+,19+,20+,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)=174.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -7.4858  SlogP: 4.6057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662131  Sterimol/B1: 4.07709  Sterimol/B2: 4.07719  Sterimol/B3: 4.55323
  Sterimol/B4: 5.20946  Sterimol/L: 20.8326 
 
 Surface and Volume Properties
  Accessible surface: 681.525  Positive charged surface: 507.423  Negative charged surface: 174.101  Volume: 444.875
  Hydrophobic surface: 473.998  Hydrophilic surface: 207.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.