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


PUBCHEM-ZINC05454211

 MMsINC code: MMs03273789
Type: Neutral
Formula: C9H15NO4
SMILES:   O(C=C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C9H15NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

Download   format file 
Drug Similarity  |  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)=28.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.56664  SlogP: 1.3554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12636  Sterimol/B1: 2.53267  Sterimol/B2: 2.56717  Sterimol/B3: 4.16171
  Sterimol/B4: 7.1379  Sterimol/L: 13.0468 
 
 Surface and Volume Properties
  Accessible surface: 430.839  Positive charged surface: 254.083  Negative charged surface: 176.756  Volume: 194.5
  Hydrophobic surface: 210.297  Hydrophilic surface: 220.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs03273790
PUBCHEM-ZINC05454211