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


NCID-ZINC05835368

 MMsINC code: MMs02504500
Type: Neutral
Formula: C30H33NO8S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1c2c(OC
)c(OC)c(OC)c1
InChI:   InChI=1/C30H33NO8S/c1-34-22-13-17(14-23(35-2)27(22)37-4)30(33)31-20-10-8-16-12-24(36-3)28(38-5)29(39-6)26(16)18-9-11-25(40-7)21(32)15-19(18)20/h9,11-15,20H,8,10H2,1-7H3,(H,31,33)/t20-/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)=250.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.659 g/mol  logS: -7.06109  SlogP: 4.62237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250842  Sterimol/B1: 2.37631  Sterimol/B2: 6.07167  Sterimol/B3: 9.4537
  Sterimol/B4: 9.57173  Sterimol/L: 17.9578 
 
 Surface and Volume Properties
  Accessible surface: 858.242  Positive charged surface: 650.695  Negative charged surface: 207.546  Volume: 523.75
  Hydrophobic surface: 716.004  Hydrophilic surface: 142.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.