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


SIAL-ZINC04529594

 MMsINC code: MMs03917130
Type: Neutral
Formula: C8H14O3
SMILES:   O(C)C1CC(CCC1)C(O)=O
InChI:   InChI=1/C8H14O3/c1-11-7-4-2-3-6(5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7+/m1/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)=12.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.197 g/mol  logS: -0.44142  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107701  Sterimol/B1: 2.77605  Sterimol/B2: 2.95952  Sterimol/B3: 3.1606
  Sterimol/B4: 5.18979  Sterimol/L: 11.6335 
 
 Surface and Volume Properties
  Accessible surface: 356.244  Positive charged surface: 275.549  Negative charged surface: 80.6948  Volume: 157.25
  Hydrophobic surface: 255.128  Hydrophilic surface: 101.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03917131
SIAL-ZINC04529594