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


PUBCHEM-ZINC06506149

 MMsINC code: MMs03775238
Type: Neutral
Formula: C11H18N2O2
SMILES:   Oc1ccc(cc1)CC(N)CCC(O)N
InChI:   InChI=1/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11-/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)=14.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -0.52241  SlogP: 0.31927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638666  Sterimol/B1: 2.43105  Sterimol/B2: 3.15198  Sterimol/B3: 3.17137
  Sterimol/B4: 4.85952  Sterimol/L: 15.2825 
 
 Surface and Volume Properties
  Accessible surface: 447.85  Positive charged surface: 313.586  Negative charged surface: 134.264  Volume: 216.25
  Hydrophobic surface: 248.957  Hydrophilic surface: 198.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03775239
PUBCHEM-ZINC06506149