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


PUBCHEM-ZINC05132450

 MMsINC code: MMs03207409
Type: Neutral
Formula: C10H16O
SMILES:   O1C2CCC(=CCCC12C)C
InChI:   InChI=1/C10H16O/c1-8-4-3-7-10(2)9(11-10)6-5-8/h4,9H,3,5-7H2,1-2H3/b8-4-/t9-,10+/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)=104.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.36167  SlogP: 2.6642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.348596  Sterimol/B1: 2.46362  Sterimol/B2: 3.61414  Sterimol/B3: 4.53233
  Sterimol/B4: 4.67932  Sterimol/L: 10.1405 
 
 Surface and Volume Properties
  Accessible surface: 343.312  Positive charged surface: 244.433  Negative charged surface: 98.8791  Volume: 170.5
  Hydrophobic surface: 319.2  Hydrophilic surface: 24.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.