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


NCID-ZINC04722719

 MMsINC code: MMs02397766
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C1(CC2C(C1)C1CC2C=C1)C(O)=O
InChI:   InChI=1/C12H14O4/c13-10(14)12(11(15)16)4-8-6-1-2-7(3-6)9(8)5-12/h1-2,6-9H,3-5H2,(H,13,14)(H,15,16)/t6-,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)=98.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.00378  SlogP: 1.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239999  Sterimol/B1: 2.77206  Sterimol/B2: 3.36382  Sterimol/B3: 4.08049
  Sterimol/B4: 4.79708  Sterimol/L: 10.6489 
 
 Surface and Volume Properties
  Accessible surface: 402.606  Positive charged surface: 269.581  Negative charged surface: 133.025  Volume: 201.625
  Hydrophobic surface: 213.872  Hydrophilic surface: 188.734
 
 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


MMs02397767
NCID-ZINC04722719