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


APOLLO-ZINC00090730

 MMsINC code: MMs00042589
Type: Neutral
Formula: C10H17NO
SMILES:   O\N=C/1\CC2CCC\1(C)C2(C)C
InChI:   InChI=1/C10H17NO/c1-9(2)7-4-5-10(9,3)8(6-7)11-12/h7,12H,4-6H2,1-3H3/b11-8+/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)=72.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.90049  SlogP: 2.6628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.565985  Sterimol/B1: 3.83145  Sterimol/B2: 3.90322  Sterimol/B3: 4.07164
  Sterimol/B4: 4.45663  Sterimol/L: 10.2723 
 
 Surface and Volume Properties
  Accessible surface: 361.688  Positive charged surface: 249.411  Negative charged surface: 112.277  Volume: 180
  Hydrophobic surface: 240.629  Hydrophilic surface: 121.059
 
 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.