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


ACROSORGANICS-ZINC00073032

 MMsINC code: MMs00003712
Type: Neutral
Formula: C12H16O5
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(O)=O
InChI:   InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)

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)=64.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -1.44881  SlogP: 1.72957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586111  Sterimol/B1: 2.35084  Sterimol/B2: 2.47598  Sterimol/B3: 3.14268
  Sterimol/B4: 9.50815  Sterimol/L: 14.4104 
 
 Surface and Volume Properties
  Accessible surface: 473.995  Positive charged surface: 376.449  Negative charged surface: 97.5463  Volume: 230.75
  Hydrophobic surface: 354.331  Hydrophilic surface: 119.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00003713
ACROSORGANICS-ZINC00073032