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


MDPI-ZINC04701291

 MMsINC code: MMs02187593
Type: Neutral
Formula: C13H20O3
SMILES:   OC1/C(/C2CCC1(C)C2(C)C)=C\CC(O)=O
InChI:   InChI=1/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h4,9,11,16H,5-7H2,1-3H3,(H,14,15)/b8-4-/t9-,11-,13+/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)=78.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -2.06263  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244019  Sterimol/B1: 2.48021  Sterimol/B2: 2.8995  Sterimol/B3: 5.2302
  Sterimol/B4: 5.64298  Sterimol/L: 12.5807 
 
 Surface and Volume Properties
  Accessible surface: 422.767  Positive charged surface: 292.543  Negative charged surface: 130.224  Volume: 228.125
  Hydrophobic surface: 245.246  Hydrophilic surface: 177.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02187594
MDPI-ZINC04701291