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


AURORAFEINCHEMIE-ZINC04000230

MMsINC code: MMs00460496

Type: Neutral
Formula: C18H24N2O5
SMILES:   O(C)c1cc(OC)cc2n(C)c(cc12)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C18H24N2O5/c1-6-10(2)16(18(22)23)19-17(21)14-9-12-13(20(14)3)7-11(24-4)8-15(12)25-5/h7-10,16H,6H2,1-5H3,(H,19,21)(H,22,23)/t10-,16+/m1/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)=71.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -3.21041  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708801  Sterimol/B1: 2.47129  Sterimol/B2: 3.67162  Sterimol/B3: 5.96703
  Sterimol/B4: 7.46842  Sterimol/L: 17.1479 
 
 Surface and Volume Properties
  Accessible surface: 615.409  Positive charged surface: 439.615  Negative charged surface: 170.703  Volume: 333.375
  Hydrophobic surface: 447.404  Hydrophilic surface: 168.005
 
 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


MMs00460497
AURORAFEINCHEMIE-ZINC04000230