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


AURORAFEINCHEMIE-ZINC03944872

 MMsINC code: MMs00458059
Type: Tautomer
Formula: C13H20O4
SMILES:   OC1=CC(=O)CC(CCCCC)C1C(OC)=O
InChI:   InChI=1/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h8-9,12,15H,3-7H2,1-2H3/t9-,12+/m1/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)=40.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -3.07507  SlogP: 2.3868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510068  Sterimol/B1: 3.01581  Sterimol/B2: 3.06936  Sterimol/B3: 4.65656
  Sterimol/B4: 6.61651  Sterimol/L: 14.2351 
 
 Surface and Volume Properties
  Accessible surface: 485.1  Positive charged surface: 351.632  Negative charged surface: 133.468  Volume: 242.875
  Hydrophobic surface: 350.07  Hydrophilic surface: 135.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00458057
AURORAFEINCHEMIE-ZINC03944872