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


NCID-ZINC01587619

 MMsINC code: MMs02243371
Type: Ionized
Formula: C13H20O4-2
SMILES:   O=C([O-])C(CCC1CCCC1)(CCC)C(=O)[O-]
InChI:   InChI=1/C13H22O4/c1-2-8-13(11(14)15,12(16)17)9-7-10-5-3-4-6-10/h10H,2-9H2,1H3,(H,14,15)(H,16,17)/p-2

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)=37.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -4.4083  SlogP: 0.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867781  Sterimol/B1: 2.60346  Sterimol/B2: 2.7521  Sterimol/B3: 4.66112
  Sterimol/B4: 5.81564  Sterimol/L: 14.7 
 
 Surface and Volume Properties
  Accessible surface: 465.006  Positive charged surface: 303.545  Negative charged surface: 161.462  Volume: 239.875
  Hydrophobic surface: 322.539  Hydrophilic surface: 142.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02243370
NCID-ZINC01587619