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


CHEMDIV-ZINC00209543

 MMsINC code: MMs00840154
Type: Neutral
Formula: C19H21NO3
SMILES:   Oc1ccc(cc1)C1NC(C(C)C(=O)C1C)c1ccc(O)cc1
InChI:   InChI=1/C19H21NO3/c1-11-17(13-3-7-15(21)8-4-13)20-18(12(2)19(11)23)14-5-9-16(22)10-6-14/h3-12,17-18,20-22H,1-2H3/t11-,12-,17-,18+/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)=78.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -2.81695  SlogP: 3.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127511  Sterimol/B1: 2.92597  Sterimol/B2: 3.80367  Sterimol/B3: 3.8801
  Sterimol/B4: 7.65834  Sterimol/L: 15.2393 
 
 Surface and Volume Properties
  Accessible surface: 543.176  Positive charged surface: 321.851  Negative charged surface: 221.325  Volume: 305.375
  Hydrophobic surface: 369.653  Hydrophilic surface: 173.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00840155
CHEMDIV-ZINC00209543