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


IBS-ZINC01531014

 MMsINC code: MMs01771356
Type: Neutral
Formula: C27H40O4
SMILES:   O(C(=O)CCCCC)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,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)=138.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.613 g/mol  logS: -7.16828  SlogP: 5.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0715737  Sterimol/B1: 3.26718  Sterimol/B2: 4.20582  Sterimol/B3: 4.58404
  Sterimol/B4: 5.91538  Sterimol/L: 22.0874 
 
 Surface and Volume Properties
  Accessible surface: 697.579  Positive charged surface: 484.573  Negative charged surface: 213.006  Volume: 440.5
  Hydrophobic surface: 568.306  Hydrophilic surface: 129.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.