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


AURORAFEINCHEMIE-ZINC04041949

 MMsINC code: MMs00464090
Type: Neutral
Formula: C18H21NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(C)C)C(O)=O)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-24-12-5-6-13-10(3)11(4)18(23)25-14(13)7-12/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/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)=105.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.367 g/mol  logS: -4.06789  SlogP: 2.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371422  Sterimol/B1: 2.16698  Sterimol/B2: 3.57375  Sterimol/B3: 3.69845
  Sterimol/B4: 6.32767  Sterimol/L: 18.6446 
 
 Surface and Volume Properties
  Accessible surface: 597.844  Positive charged surface: 361.115  Negative charged surface: 236.729  Volume: 321.25
  Hydrophobic surface: 380.256  Hydrophilic surface: 217.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00464091
AURORAFEINCHEMIE-ZINC04041949