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


NCID-ZINC05430658

 MMsINC code: MMs02460788
Type: Neutral
Formula: C16H19NO4
SMILES:   O(C(=O)C1C2n3c(C1C(OC)=O)c(cc3CC=C2C)C)C
InChI:   InChI=1/C16H19NO4/c1-8-5-6-10-7-9(2)14-12(16(19)21-4)11(15(18)20-3)13(8)17(10)14/h5,7,11-13H,6H2,1-4H3/t11-,12+,13-/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)=88.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -1.52631  SlogP: 1.99489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183534  Sterimol/B1: 3.22424  Sterimol/B2: 3.53951  Sterimol/B3: 3.97009
  Sterimol/B4: 7.65082  Sterimol/L: 11.7499 
 
 Surface and Volume Properties
  Accessible surface: 486.043  Positive charged surface: 379.105  Negative charged surface: 106.938  Volume: 274.75
  Hydrophobic surface: 428.411  Hydrophilic surface: 57.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.