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


NCID-ZINC04691904

 MMsINC code: MMs02393543
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(CO)C)CCC(CC)C
InChI:   InChI=1/C10H22O2/c1-4-8(2)5-6-10(12)9(3)7-11/h8-12H,4-7H2,1-3H3/t8-,9-,10+/m0/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)=26.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -2.17886  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932711  Sterimol/B1: 3.06116  Sterimol/B2: 3.11507  Sterimol/B3: 3.81998
  Sterimol/B4: 4.159  Sterimol/L: 14.3548 
 
 Surface and Volume Properties
  Accessible surface: 421.669  Positive charged surface: 322.081  Negative charged surface: 99.588  Volume: 202.25
  Hydrophobic surface: 277.909  Hydrophilic surface: 143.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.