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


NCID-ZINC01592396

 MMsINC code: MMs02246940
Type: Neutral
Formula: C7H16O
SMILES:   OC(C(CC)C)CC
InChI:   InChI=1/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3/t6-,7-/m1/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)=15.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.204 g/mol  logS: -1.16295  SlogP: 1.8034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151676  Sterimol/B1: 2.77906  Sterimol/B2: 3.00989  Sterimol/B3: 3.61756
  Sterimol/B4: 3.87861  Sterimol/L: 10.8818 
 
 Surface and Volume Properties
  Accessible surface: 322.074  Positive charged surface: 234.752  Negative charged surface: 87.3218  Volume: 143.125
  Hydrophobic surface: 228.823  Hydrophilic surface: 93.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.