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


NCID-ZINC05352482

 MMsINC code: MMs02454340
Type: Neutral
Formula: C21H21NO5
SMILES:   O1C(C)C(O)C(N)CC1OCc1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO5/c1-11-19(23)17(22)9-18(27-11)26-10-12-6-7-15-16(8-12)21(25)14-5-3-2-4-13(14)20(15)24/h2-8,11,17-19,23H,9-10,22H2,1H3/t11-,17+,18+,19-/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)=90.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.19121  SlogP: 2.0681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056781  Sterimol/B1: 2.40518  Sterimol/B2: 4.44473  Sterimol/B3: 4.93433
  Sterimol/B4: 6.19884  Sterimol/L: 18.5216 
 
 Surface and Volume Properties
  Accessible surface: 616.807  Positive charged surface: 391.124  Negative charged surface: 225.684  Volume: 342
  Hydrophobic surface: 409.947  Hydrophilic surface: 206.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02454341
NCID-ZINC05352482