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


NCID-ZINC05733561

 MMsINC code: MMs02492137
Type: Neutral
Formula: C12H14O4
SMILES:   OC1c2c(CC(C(O)=O)C1CO)cccc2
InChI:   InChI=1/C12H14O4/c13-6-10-9(12(15)16)5-7-3-1-2-4-8(7)11(10)14/h1-4,9-11,13-14H,5-6H2,(H,15,16)/t9-,10+,11-/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)=32.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -0.96588  SlogP: 0.68087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873187  Sterimol/B1: 2.91917  Sterimol/B2: 3.2082  Sterimol/B3: 3.43151
  Sterimol/B4: 4.80994  Sterimol/L: 11.6581 
 
 Surface and Volume Properties
  Accessible surface: 406.793  Positive charged surface: 265.543  Negative charged surface: 141.251  Volume: 205.75
  Hydrophobic surface: 241.658  Hydrophilic surface: 165.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02492138
NCID-ZINC05733561