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


NCID-ZINC05086208

 MMsINC code: MMs02439280
Type: Neutral
Formula: C12H19ClO3
SMILES:   ClC1C(C)C(\C=C\C(O)=O)C(OC)CC1C
InChI:   InChI=1/C12H19ClO3/c1-7-6-10(16-3)9(4-5-11(14)15)8(2)12(7)13/h4-5,7-10,12H,6H2,1-3H3,(H,14,15)/b5-4+/t7-,8-,9+,10+,12+/m0/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)=48.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.734 g/mol  logS: -1.91429  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16095  Sterimol/B1: 2.76291  Sterimol/B2: 4.08483  Sterimol/B3: 4.84249
  Sterimol/B4: 5.56912  Sterimol/L: 13.4182 
 
 Surface and Volume Properties
  Accessible surface: 454.605  Positive charged surface: 293.275  Negative charged surface: 161.33  Volume: 235
  Hydrophobic surface: 256.084  Hydrophilic surface: 198.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02439281
NCID-ZINC05086208