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


NCID-ZINC01736064

 MMsINC code: MMs02357754
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)C(C)C
InChI:   InChI=1/C8H13NO3/c1-4(2)5-3-6(10)9-7(5)8(11)12/h4-5,7H,3H2,1-2H3,(H,9,10)(H,11,12)/p-1/t5-,7-/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)=32.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.48414  SlogP: -1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214286  Sterimol/B1: 2.709  Sterimol/B2: 3.11897  Sterimol/B3: 3.72283
  Sterimol/B4: 5.97945  Sterimol/L: 9.59244 
 
 Surface and Volume Properties
  Accessible surface: 344.223  Positive charged surface: 203.275  Negative charged surface: 140.948  Volume: 162.125
  Hydrophobic surface: 155.387  Hydrophilic surface: 188.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02357753
NCID-ZINC01736064