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


NCID-ZINC05440585

 MMsINC code: MMs02463305
Type: Neutral
Formula: C30H50O4
SMILES:   O1CC(CC(O)C(O)C1(C)C)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(O
)CC1)C)C
InChI:   InChI=1/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19-,20+,22+,23-,24+,25+,28-,29+,30-/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)=346.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.726 g/mol  logS: -7.20053  SlogP: 5.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129215  Sterimol/B1: 2.45557  Sterimol/B2: 4.57458  Sterimol/B3: 5.3997
  Sterimol/B4: 6.73424  Sterimol/L: 18.2818 
 
 Surface and Volume Properties
  Accessible surface: 679.136  Positive charged surface: 500.667  Negative charged surface: 178.468  Volume: 483
  Hydrophobic surface: 454.997  Hydrophilic surface: 224.139
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.