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


PUBCHEM-ZINC04020302

 MMsINC code: MMs03087607
Type: Neutral
Formula: C30H23NO7
SMILES:   O1C2(C3C(C1c1ccc(cc1)C)C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)c
1c(cccc1)C2=O
InChI:   InChI=1/C30H23NO7/c1-3-37-29(36)18-12-14-19(15-13-18)31-27(34)22-23(28(31)35)30(38-24(22)17-10-8-16(2)9-11-17)25(32)20-6-4-5-7-21(20)26(30)33/h4-15,22-24H,3H2,1-2H3/t22-,23-,24-/m0/s1

Download   format file 
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)=145.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.514 g/mol  logS: -7.32533  SlogP: 3.96232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819868  Sterimol/B1: 3.46625  Sterimol/B2: 4.42136  Sterimol/B3: 4.51096
  Sterimol/B4: 10.0691  Sterimol/L: 20.6786 
 
 Surface and Volume Properties
  Accessible surface: 766.184  Positive charged surface: 444.896  Negative charged surface: 321.288  Volume: 458
  Hydrophobic surface: 605.389  Hydrophilic surface: 160.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.