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


NCID-ZINC01694723

 MMsINC code: MMs02325876
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CCCC(CC(O)=O)C)(C)C
InChI:   InChI=1/C10H20O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h8,13H,4-7H2,1-3H3,(H,11,12)/t8-/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)=25.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.55593  SlogP: 2.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728395  Sterimol/B1: 2.05219  Sterimol/B2: 2.56395  Sterimol/B3: 4.00557
  Sterimol/B4: 4.65517  Sterimol/L: 14.3699 
 
 Surface and Volume Properties
  Accessible surface: 424.225  Positive charged surface: 299.253  Negative charged surface: 124.971  Volume: 201.625
  Hydrophobic surface: 241.242  Hydrophilic surface: 182.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02325877
NCID-ZINC01694723