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


PUBCHEM-ZINC05640101

 MMsINC code: MMs03332051
Type: Neutral
Formula: C10H11NO2
SMILES:   O(C)c1ccc(cc1)C(O)CC#N
InChI:   InChI=1/C10H11NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5,10,12H,6H2,1H3/t10-/m1/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)=43.6581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.46557  SlogP: 1.73778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624669  Sterimol/B1: 2.76499  Sterimol/B2: 2.83518  Sterimol/B3: 3.46937
  Sterimol/B4: 4.64322  Sterimol/L: 14.0576 
 
 Surface and Volume Properties
  Accessible surface: 389.579  Positive charged surface: 252.008  Negative charged surface: 137.571  Volume: 178.375
  Hydrophobic surface: 262.827  Hydrophilic surface: 126.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.