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


PUBCHEM-ZINC06091294

 MMsINC code: MMs03537279
Type: Neutral
Formula: C9H11NO2
SMILES:   Oc1cc(O)cc2CC(N)Cc12
InChI:   InChI=1/C9H11NO2/c10-6-1-5-2-7(11)4-9(12)8(5)3-6/h2,4,6,11-12H,1,3,10H2/t6-/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)=39.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.57124  SlogP: 0.52364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121565  Sterimol/B1: 2.56408  Sterimol/B2: 2.86873  Sterimol/B3: 3.42947
  Sterimol/B4: 5.8997  Sterimol/L: 10.0953 
 
 Surface and Volume Properties
  Accessible surface: 357.105  Positive charged surface: 249.357  Negative charged surface: 107.748  Volume: 158.5
  Hydrophobic surface: 198.254  Hydrophilic surface: 158.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03537280
PUBCHEM-ZINC06091294