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


NCID-ZINC01756958

 MMsINC code: MMs02365157
Type: Neutral
Formula: C10H11NO2
SMILES:   OC(=O)C1Cc2c(cccc2)C1N
InChI:   InChI=1/C10H11NO2/c11-9-7-4-2-1-3-6(7)5-8(9)10(12)13/h1-4,8-9H,5,11H2,(H,12,13)/t8-,9+/m0/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)=42.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -0.98599  SlogP: 1.03877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893521  Sterimol/B1: 2.69507  Sterimol/B2: 3.20129  Sterimol/B3: 3.43268
  Sterimol/B4: 4.71654  Sterimol/L: 11.5115 
 
 Surface and Volume Properties
  Accessible surface: 365.269  Positive charged surface: 231.406  Negative charged surface: 133.863  Volume: 168.875
  Hydrophobic surface: 235.222  Hydrophilic surface: 130.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.