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


PUBCHEM-ZINC02023683

 MMsINC code: MMs02857384
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2CCC(C1)(C)C2(C)C
InChI:   InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)6-8(7)11/h7H,4-6H2,1-3H3/t7-,10+/m1/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)=57.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.85846  Sterimol/B1: 2.8699  Sterimol/B2: 3.036  Sterimol/B3: 5.0592
  Sterimol/B4: 5.11682  Sterimol/L: 8.07603 
 
 Surface and Volume Properties
  Accessible surface: 332.886  Positive charged surface: 215.57  Negative charged surface: 117.316  Volume: 168.875
  Hydrophobic surface: 239.313  Hydrophilic surface: 93.573
 
 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.