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


PUBCHEM-ZINC03916002

 MMsINC code: MMs03084576
Type: Neutral
Formula: C29H22O10
SMILES:   O1C(Cc2c(C1=O)c(O)c1-c3c(C(OC(=O)C)Cc1c2)c(OC)c1c(C(=O)c2c(C
1=O)c(O)ccc2)c3O)C
InChI:   InChI=1/C29H22O10/c1-10-7-12-8-13-9-16(39-11(2)30)20-21(17(13)25(33)18(12)29(36)38-10)27(35)22-23(28(20)37-3)26(34)19-14(24(22)32)5-4-6-15(19)31/h4-6,8,10,16,31,33,35H,7,9H2,1-3H3/t10-,16+/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)=186.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.485 g/mol  logS: -6.74168  SlogP: 3.61154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366194  Sterimol/B1: 2.10851  Sterimol/B2: 4.10009  Sterimol/B3: 4.9634
  Sterimol/B4: 10.0704  Sterimol/L: 18.6257 
 
 Surface and Volume Properties
  Accessible surface: 721.157  Positive charged surface: 459.225  Negative charged surface: 255.978  Volume: 449.625
  Hydrophobic surface: 465.781  Hydrophilic surface: 255.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.