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


PUBCHEM-ZINC05357429

 MMsINC code: MMs03247481
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1CC(CC1)C(C(O)=O)(C)C
InChI:   InChI=1/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/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)=37.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -0.76809  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171205  Sterimol/B1: 2.552  Sterimol/B2: 2.6989  Sterimol/B3: 4.31157
  Sterimol/B4: 4.9709  Sterimol/L: 11.6175 
 
 Surface and Volume Properties
  Accessible surface: 386.451  Positive charged surface: 254.083  Negative charged surface: 132.368  Volume: 191.25
  Hydrophobic surface: 186.387  Hydrophilic surface: 200.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03247482
PUBCHEM-ZINC05357429