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


PUBCHEM-ZINC05458929

 MMsINC code: MMs03275908
Type: Tautomer
Formula: C19H25NO4
SMILES:   OC1(CC(=O)/C(=C(\O)/C)/C(C1C(=O)C)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C19H25NO4/c1-11(21)16-15(23)10-19(3,24)18(12(2)22)17(16)13-6-8-14(9-7-13)20(4)5/h6-9,17-18,21,24H,10H2,1-5H3/b16-11-/t17-,18+,19-/m0/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)=123.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -2.0007  SlogP: 2.5972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141163  Sterimol/B1: 2.22497  Sterimol/B2: 3.71985  Sterimol/B3: 4.03562
  Sterimol/B4: 9.79847  Sterimol/L: 14.536 
 
 Surface and Volume Properties
  Accessible surface: 562.029  Positive charged surface: 410.465  Negative charged surface: 151.564  Volume: 325.375
  Hydrophobic surface: 440.265  Hydrophilic surface: 121.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03275906
PUBCHEM-ZINC05458929