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


PUBCHEM-ZINC05690790

 MMsINC code: MMs03350582
Type: Tautomer
Formula: C15H15NO5
SMILES:   O(C)c1cccc(\C=C/2\N=C(C)C(C(OC)=O)C\2=O)c1O
InChI:   InChI=1/C15H15NO5/c1-8-12(15(19)21-3)14(18)10(16-8)7-9-5-4-6-11(20-2)13(9)17/h4-7,12,17H,1-3H3/b10-7+/t12-/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)=82.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -2.69656  SlogP: 1.5745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0922286  Sterimol/B1: 3.11994  Sterimol/B2: 4.88214  Sterimol/B3: 4.93013
  Sterimol/B4: 5.46403  Sterimol/L: 14.7508 
 
 Surface and Volume Properties
  Accessible surface: 524.821  Positive charged surface: 378.366  Negative charged surface: 146.455  Volume: 264.75
  Hydrophobic surface: 406.413  Hydrophilic surface: 118.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03350581
PUBCHEM-ZINC05690790