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


AURORAFEINCHEMIE-ZINC02145307

 MMsINC code: MMs00451483
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C20H28N2O5/c1-20(2,3)27-19(25)22-12-8-11-16(22)17(23)21-15(18(24)26-4)13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,21,23)/t15-,16+/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)=86.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.67806  SlogP: 2.28637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813034  Sterimol/B1: 2.14611  Sterimol/B2: 5.16304  Sterimol/B3: 6.51551
  Sterimol/B4: 6.99744  Sterimol/L: 16.1571 
 
 Surface and Volume Properties
  Accessible surface: 657.506  Positive charged surface: 471.863  Negative charged surface: 185.643  Volume: 372.75
  Hydrophobic surface: 547.312  Hydrophilic surface: 110.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.