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


PUBCHEM-ZINC05134240

 MMsINC code: MMs03209196
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)C1NCCC(C1)CCCC(O)=O
InChI:   InChI=1/C10H17NO4/c12-9(13)3-1-2-7-4-5-11-8(6-7)10(14)15/h7-8,11H,1-6H2,(H,12,13)(H,14,15)/t7-,8+/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)=20.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -0.57678  SlogP: 0.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566322  Sterimol/B1: 2.56908  Sterimol/B2: 3.16255  Sterimol/B3: 3.28581
  Sterimol/B4: 5.02291  Sterimol/L: 14.4906 
 
 Surface and Volume Properties
  Accessible surface: 433.525  Positive charged surface: 311.006  Negative charged surface: 122.519  Volume: 204.375
  Hydrophobic surface: 216.796  Hydrophilic surface: 216.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03209197
PUBCHEM-ZINC05134240