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


SIAL-ZINC03122407

 MMsINC code: MMs03915168
Type: Neutral
Formula: C10H20O3
SMILES:   O(C(COCCC)C)C(=O)C(C)C
InChI:   InChI=1/C10H20O3/c1-5-6-12-7-9(4)13-10(11)8(2)3/h8-9H,5-7H2,1-4H3/t9-/m0/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)=20.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.40844  SlogP: 2.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731704  Sterimol/B1: 2.74527  Sterimol/B2: 3.11072  Sterimol/B3: 3.55427
  Sterimol/B4: 5.93983  Sterimol/L: 14.105 
 
 Surface and Volume Properties
  Accessible surface: 461.018  Positive charged surface: 349.973  Negative charged surface: 111.045  Volume: 208.625
  Hydrophobic surface: 353.051  Hydrophilic surface: 107.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.