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


APOLLO-ZINC04277048

 MMsINC code: MMs00057505
Type: Neutral
Formula: C8H11NO
SMILES:   O=C(N)C1C2CC(C1)C=C2
InChI:   InChI=1/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10)/t5-,6+,7-/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)=41.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.97248  SlogP: 0.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351156  Sterimol/B1: 2.69245  Sterimol/B2: 3.34159  Sterimol/B3: 4.43668
  Sterimol/B4: 4.49123  Sterimol/L: 9.26835 
 
 Surface and Volume Properties
  Accessible surface: 313.526  Positive charged surface: 234.31  Negative charged surface: 79.2152  Volume: 139.5
  Hydrophobic surface: 192.912  Hydrophilic surface: 120.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.