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


PUBCHEM-ZINC04096882

 MMsINC code: MMs03090162
Type: Ionized
Formula: C14H17N2O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H17N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-18H,5H2,1-2H3/q-1/t11-,12+,13+,14+/m1/s1

Download   format file 
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)=58.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -2.28254  SlogP: 0.79834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546962  Sterimol/B1: 3.12543  Sterimol/B2: 3.43142  Sterimol/B3: 3.8561
  Sterimol/B4: 4.9195  Sterimol/L: 14.6012 
 
 Surface and Volume Properties
  Accessible surface: 485.686  Positive charged surface: 306.323  Negative charged surface: 179.363  Volume: 256
  Hydrophobic surface: 349.355  Hydrophilic surface: 136.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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:  
   
Parent related molecule:


MMs03090161
PUBCHEM-ZINC04096882