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


PUBCHEM-ZINC05468602

 MMsINC code: MMs03278513
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(NCCC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C11H17NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,8-9H,2,5-7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-,9-/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)=-12.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -0.47984  SlogP: -0.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593473  Sterimol/B1: 2.83919  Sterimol/B2: 3.14231  Sterimol/B3: 3.74414
  Sterimol/B4: 5.27806  Sterimol/L: 13.5008 
 
 Surface and Volume Properties
  Accessible surface: 421.822  Positive charged surface: 281.178  Negative charged surface: 140.644  Volume: 206.625
  Hydrophobic surface: 275.551  Hydrophilic surface: 146.271
 
 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:


MMs03278512
PUBCHEM-ZINC05468602