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


NIH-ZINC02454772

 MMsINC code: MMs02523761
Type: Tautomer
Formula: C19H23NO5
SMILES:   Oc1ccc(cc1)C1\C(=C(/OCC)\O)\C(=NC(=C)C1C(OCC)=O)C
InChI:   InChI=1/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,15,17,21,23H,3,5-6H2,1-2,4H3/b19-16+/t15-,17+/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)=83.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.162  SlogP: 3.4494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22635  Sterimol/B1: 3.76626  Sterimol/B2: 4.84608  Sterimol/B3: 6.30107
  Sterimol/B4: 7.11007  Sterimol/L: 14.0893 
 
 Surface and Volume Properties
  Accessible surface: 607.223  Positive charged surface: 419.267  Negative charged surface: 187.957  Volume: 332.5
  Hydrophobic surface: 430.63  Hydrophilic surface: 176.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs02523759
NIH-ZINC02454772