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


NCID-ZINC05575395

 MMsINC code: MMs02477435
Type: Neutral
Formula: C19H23NO6
SMILES:   O1C(C(O)C(O)C1CO)c1cn(C)c(-c2ccccc2)c1C(OCC)=O
InChI:   InChI=1/C19H23NO6/c1-3-25-19(24)14-12(18-17(23)16(22)13(10-21)26-18)9-20(2)15(14)11-7-5-4-6-8-11/h4-9,13,16-18,21-23H,3,10H2,1-2H3/t13-,16+,17+,18-/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)=114.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.394 g/mol  logS: -2.48365  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606661  Sterimol/B1: 2.45335  Sterimol/B2: 2.95925  Sterimol/B3: 4.3438
  Sterimol/B4: 10.3228  Sterimol/L: 16.0316 
 
 Surface and Volume Properties
  Accessible surface: 610.574  Positive charged surface: 416.654  Negative charged surface: 193.92  Volume: 341
  Hydrophobic surface: 417.722  Hydrophilic surface: 192.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.