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


NCID-ZINC01707769

 MMsINC code: MMs02335887
Type: Neutral
Formula: C7H11NO4
SMILES:   O(C(=O)C)C1CC(NC1)C(O)=O
InChI:   InChI=1/C7H11NO4/c1-4(9)12-5-2-6(7(10)11)8-3-5/h5-6,8H,2-3H2,1H3,(H,10,11)/t5-,6-/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)=34.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.11946  SlogP: -0.6354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953774  Sterimol/B1: 2.52892  Sterimol/B2: 3.02044  Sterimol/B3: 3.22567
  Sterimol/B4: 4.385  Sterimol/L: 12.3128 
 
 Surface and Volume Properties
  Accessible surface: 367.164  Positive charged surface: 248.362  Negative charged surface: 118.802  Volume: 155.625
  Hydrophobic surface: 202.385  Hydrophilic surface: 164.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02335888
NCID-ZINC01707769