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


PUBCHEM-ZINC03947523

 MMsINC code: MMs03085007
Type: Neutral
Formula: C27H40O5
SMILES:   O(C(=O)C)C1CC2(O)C(C3C(C4CC5CCCCC5(C(=O)C)C4(CC3)C)CC2=O)(CC
1)C
InChI:   InChI=1/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3/t18-,19-,20-,21+,22-,24-,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)=268.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.612 g/mol  logS: -6.11757  SlogP: 4.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954653  Sterimol/B1: 2.3648  Sterimol/B2: 2.95718  Sterimol/B3: 5.33195
  Sterimol/B4: 6.0872  Sterimol/L: 19.1612 
 
 Surface and Volume Properties
  Accessible surface: 648.052  Positive charged surface: 451.24  Negative charged surface: 196.812  Volume: 432.75
  Hydrophobic surface: 514.028  Hydrophilic surface: 134.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.