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


NCID-ZINC04683204

 MMsINC code: MMs02392851
Type: Neutral
Formula: C10H18O3
SMILES:   OC(C)C1CC(CC(O)=O)C1(C)C
InChI:   InChI=1/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6-,7-,8+/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)=35.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.32845  SlogP: 1.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240913  Sterimol/B1: 2.4193  Sterimol/B2: 3.07233  Sterimol/B3: 3.83104
  Sterimol/B4: 5.84018  Sterimol/L: 11.9209 
 
 Surface and Volume Properties
  Accessible surface: 392.446  Positive charged surface: 234.824  Negative charged surface: 107.266  Volume: 192.5
  Hydrophobic surface: 213.362  Hydrophilic surface: 179.084
 
 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


MMs02392852
NCID-ZINC04683204