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


NCID-ZINC05409631

 MMsINC code: MMs02459705
Type: Neutral
Formula: C10H14N2O5
SMILES:   OC1C(O)C(N2C=CC(=O)NC2=O)CC1CO
InChI:   InChI=1/C10H14N2O5/c13-4-5-3-6(9(16)8(5)15)12-2-1-7(14)11-10(12)17/h1-2,5-6,8-9,13,15-16H,3-4H2,(H,11,14,17)/t5-,6+,8-,9+/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)=38.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.12638  SlogP: -1.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151158  Sterimol/B1: 2.36974  Sterimol/B2: 3.67775  Sterimol/B3: 3.98704
  Sterimol/B4: 4.96571  Sterimol/L: 13.6303 
 
 Surface and Volume Properties
  Accessible surface: 420.392  Positive charged surface: 289.29  Negative charged surface: 131.101  Volume: 205.375
  Hydrophobic surface: 179.774  Hydrophilic surface: 240.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.