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


PUBCHEM-ZINC04789273

 MMsINC code: MMs03171562
Type: Neutral
Formula: C27H42O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCC(OC)=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,20-24H,6,8-16H2,1-5H3/t17-,20-,21+,22-,23-,24+,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)=201.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.629 g/mol  logS: -8.23012  SlogP: 6.0864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135445  Sterimol/B1: 3.46558  Sterimol/B2: 4.49925  Sterimol/B3: 5.34689
  Sterimol/B4: 8.55247  Sterimol/L: 17.4369 
 
 Surface and Volume Properties
  Accessible surface: 690.283  Positive charged surface: 512.014  Negative charged surface: 178.269  Volume: 442.625
  Hydrophobic surface: 561.943  Hydrophilic surface: 128.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.