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


NCID-ZINC05841968

 MMsINC code: MMs02505813
Type: Neutral
Formula: C30H34O7
SMILES:   O1C(=O)C(CC1C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)C1(O)CC(CCC1C)C
(C)=C
InChI:   InChI=1/C30H34O7/c1-19(2)23-15-14-20(3)30(34,17-23)24-16-25(36-29(24)33)26(37-28(32)22-12-8-5-9-13-22)18-35-27(31)21-10-6-4-7-11-21/h4-13,20,23-26,34H,1,14-18H2,2-3H3/t20-,23-,24-,25+,26+,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)=126.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.595 g/mol  logS: -6.93655  SlogP: 4.7441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725867  Sterimol/B1: 2.43662  Sterimol/B2: 4.79023  Sterimol/B3: 5.78674
  Sterimol/B4: 7.91238  Sterimol/L: 19.9472 
 
 Surface and Volume Properties
  Accessible surface: 798.515  Positive charged surface: 470.655  Negative charged surface: 327.86  Volume: 492.125
  Hydrophobic surface: 635.191  Hydrophilic surface: 163.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.