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


AURORAFEINCHEMIE-ZINC02097476

 MMsINC code: MMs00449750
Type: Neutral
Formula: C19H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2)C(=CC1=O)C
InChI:   InChI=1/C19H23NO6/c1-4-5-6-15(19(23)24)20-18(22)12(3)25-13-7-8-14-11(2)9-17(21)26-16(14)10-13/h7-10,12,15H,4-6H2,1-3H3,(H,20,22)(H,23,24)/t12-,15+/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)=91.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -5.20682  SlogP: 2.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587957  Sterimol/B1: 2.10876  Sterimol/B2: 3.14813  Sterimol/B3: 5.37488
  Sterimol/B4: 8.25541  Sterimol/L: 18.4858 
 
 Surface and Volume Properties
  Accessible surface: 641.932  Positive charged surface: 388.437  Negative charged surface: 253.495  Volume: 340.875
  Hydrophobic surface: 409.207  Hydrophilic surface: 232.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs00449751
AURORAFEINCHEMIE-ZINC02097476