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


PUBCHEM-ZINC06488766

 MMsINC code: MMs03763540
Type: Neutral
Formula: C10H18O3
SMILES:   OC1CC(CC(O)=O)C(C)(C)C1C
InChI:   InChI=1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)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)=54.4328 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: 0.21656  Sterimol/B1: 2.9346  Sterimol/B2: 3.92018  Sterimol/B3: 4.04332
  Sterimol/B4: 4.3374  Sterimol/L: 11.5131 
 
 Surface and Volume Properties
  Accessible surface: 378.791  Positive charged surface: 267.968  Negative charged surface: 110.823  Volume: 188.125
  Hydrophobic surface: 199.604  Hydrophilic surface: 179.187
 
 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


MMs03763541
PUBCHEM-ZINC06488766