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


NCID-ZINC01614451

 MMsINC code: MMs02264294
Type: Neutral
Formula: C20H19NO7
SMILES:   o1nc(OC(=O)c2ccccc2)c(C(OC)=O)c1CC(OC1CCCC=C1)=O
InChI:   InChI=1/C20H19NO7/c1-25-20(24)17-15(12-16(22)26-14-10-6-3-7-11-14)28-21-18(17)27-19(23)13-8-4-2-5-9-13/h2,4-6,8-10,14H,3,7,11-12H2,1H3/t14-/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)=87.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -4.68797  SlogP: 2.87477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0494136  Sterimol/B1: 1.969  Sterimol/B2: 3.47279  Sterimol/B3: 4.4678
  Sterimol/B4: 8.18289  Sterimol/L: 19.9955 
 
 Surface and Volume Properties
  Accessible surface: 679.206  Positive charged surface: 419.415  Negative charged surface: 259.791  Volume: 350.875
  Hydrophobic surface: 528.347  Hydrophilic surface: 150.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.