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


CHEMDIV-ZINC00553937

 MMsINC code: MMs00855269
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1c2c(c3n(CC(C)C)c(C)c(c3c1)C(O)=O)cccc2
InChI:   InChI=1/C19H21NO3/c1-11(2)10-20-12(3)17(19(21)22)15-9-16(23-4)13-7-5-6-8-14(13)18(15)20/h5-9,11H,10H2,1-4H3,(H,21,22)

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)=93.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.51059  SlogP: 4.73212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810043  Sterimol/B1: 2.53307  Sterimol/B2: 3.81796  Sterimol/B3: 4.3903
  Sterimol/B4: 9.15449  Sterimol/L: 13.86 
 
 Surface and Volume Properties
  Accessible surface: 541.438  Positive charged surface: 335.523  Negative charged surface: 189.458  Volume: 307.625
  Hydrophobic surface: 408.417  Hydrophilic surface: 133.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00855270
CHEMDIV-ZINC00553937