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


PUBCHEM-ZINC05975931

 MMsINC code: MMs03471393
Type: Neutral
Formula: C14H17NO6
SMILES:   O=C1N(C(CCC(O)=O)C(O)=O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C14H17NO6/c16-9(17)4-3-8(14(20)21)15-12(18)10-6-1-2-7(5-6)11(10)13(15)19/h6-8,10-11H,1-5H2,(H,16,17)(H,20,21)/t6-,7+,8-,10+,11-/m0/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)=30.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.291 g/mol  logS: -1.7776  SlogP: 0.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135961  Sterimol/B1: 3.64989  Sterimol/B2: 3.78517  Sterimol/B3: 4.19831
  Sterimol/B4: 6.51249  Sterimol/L: 13.1536 
 
 Surface and Volume Properties
  Accessible surface: 478.4  Positive charged surface: 304.333  Negative charged surface: 174.067  Volume: 257.375
  Hydrophobic surface: 248.893  Hydrophilic surface: 229.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03471394
PUBCHEM-ZINC05975931