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


PUBCHEM-ZINC00390155

 MMsINC code: MMs02671578
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)CNc1ccccc1C
InChI:   InChI=1/C9H11NO2/c1-7-4-2-3-5-8(7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

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)=45.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.33765  SlogP: 1.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213837  Sterimol/B1: 2.00817  Sterimol/B2: 2.37966  Sterimol/B3: 2.51214
  Sterimol/B4: 6.74539  Sterimol/L: 12.1374 
 
 Surface and Volume Properties
  Accessible surface: 366.389  Positive charged surface: 218.932  Negative charged surface: 147.457  Volume: 163.625
  Hydrophobic surface: 254.736  Hydrophilic surface: 111.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02671579
PUBCHEM-ZINC00390155