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


NCID-ZINC01599440

 MMsINC code: MMs02252725
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)CCC)CC(C(O)CCC)CC
InChI:   InChI=1/C12H24O3/c1-4-7-11(13)10(6-3)9-15-12(14)8-5-2/h10-11,13H,4-9H2,1-3H3/t10-,11+/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)=26.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.48348  SlogP: 2.5169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.039535  Sterimol/B1: 2.63469  Sterimol/B2: 3.3002  Sterimol/B3: 3.83582
  Sterimol/B4: 4.78093  Sterimol/L: 17.0999 
 
 Surface and Volume Properties
  Accessible surface: 493.148  Positive charged surface: 367.729  Negative charged surface: 125.419  Volume: 240.25
  Hydrophobic surface: 359.251  Hydrophilic surface: 133.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.