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


PUBCHEM-ZINC06855630

 MMsINC code: MMs03875473
Type: Neutral
Formula: C20H17NO5
SMILES:   OC12C(C(OCc3ccccc3)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C20H17NO5/c1-12-16(18(23)26-11-13-7-3-2-4-8-13)19(24)17(22)14-9-5-6-10-15(14)20(19,25)21-12/h2-10,21,24-25H,11H2,1H3/t19-,20-/m1/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)=152.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.14324  SlogP: 1.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851422  Sterimol/B1: 1.98501  Sterimol/B2: 3.61131  Sterimol/B3: 3.74095
  Sterimol/B4: 10.1259  Sterimol/L: 14.9257 
 
 Surface and Volume Properties
  Accessible surface: 587.629  Positive charged surface: 353.59  Negative charged surface: 234.039  Volume: 322.25
  Hydrophobic surface: 440.943  Hydrophilic surface: 146.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.