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


MAYBRIDGE-ZINC00147352

 MMsINC code: MMs02140910
Type: Ionized
Formula: C19H18NO5-
SMILES:   O=C1C2C(N=C(C)C(C(OC)=O)C2c2ccc(cc2)C(=O)[O-])=CCC1
InChI:   InChI=1/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h4,6-9,15-17H,3,5H2,1-2H3,(H,22,23)/p-1/t15-,16+,17-/m0/s1

Download   format file 
Drug Similarity  
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)=46.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.355 g/mol  logS: -2.84317  SlogP: 1.2604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341624  Sterimol/B1: 2.15421  Sterimol/B2: 3.26049  Sterimol/B3: 7.02347
  Sterimol/B4: 7.79697  Sterimol/L: 14.0213 
 
 Surface and Volume Properties
  Accessible surface: 567.617  Positive charged surface: 338.554  Negative charged surface: 229.064  Volume: 317.125
  Hydrophobic surface: 394.285  Hydrophilic surface: 173.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:  
   
Parent related molecule:


MMs02140905
MAYBRIDGE-ZINC00147352