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


NCID-ZINC05046112

 MMsINC code: MMs02431599
Type: Neutral
Formula: C12H12O4
SMILES:   OC(=O)C=1C2C3CC(=CC3C(C=1)C2)C(O)=O
InChI:   InChI=1/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)/t5-,7-,8+,9-/m1/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)=102.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.74282  SlogP: 1.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147835  Sterimol/B1: 2.17965  Sterimol/B2: 3.01122  Sterimol/B3: 4.58964
  Sterimol/B4: 5.49334  Sterimol/L: 12.3132 
 
 Surface and Volume Properties
  Accessible surface: 409.424  Positive charged surface: 261.347  Negative charged surface: 148.077  Volume: 198.75
  Hydrophobic surface: 188.182  Hydrophilic surface: 221.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02431600
NCID-ZINC05046112