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


PUBCHEM-ZINC03922944

 MMsINC code: MMs03084648
Type: Neutral
Formula: C30H22O9
SMILES:   O1c2c(CCC1c1ccc(O)cc1)c(O)cc1oc(-c3ccc(O)cc3)c(c12)C(=O)c1c(
O)cc(O)cc1O
InChI:   InChI=1/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/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)=155.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.497 g/mol  logS: -7.33042  SlogP: 5.72617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155637  Sterimol/B1: 3.87127  Sterimol/B2: 5.82557  Sterimol/B3: 5.92534
  Sterimol/B4: 7.84399  Sterimol/L: 17.0408 
 
 Surface and Volume Properties
  Accessible surface: 742.354  Positive charged surface: 453.046  Negative charged surface: 286.866  Volume: 459.5
  Hydrophobic surface: 473.444  Hydrophilic surface: 268.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.