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


PUBCHEM-ZINC02020851

 MMsINC code: MMs02856194
Type: Ionized
Formula: C14H23N2O3+
SMILES:   O(C(=O)c1ccc(NCCCC)cc1)CC(O)C[NH3+]
InChI:   InChI=1/C14H22N2O3/c1-2-3-8-16-12-6-4-11(5-7-12)14(18)19-10-13(17)9-15/h4-7,13,16-17H,2-3,8-10,15H2,1H3/p+1/t13-/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)=43.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -2.0717  SlogP: 0.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141366  Sterimol/B1: 2.67531  Sterimol/B2: 2.70146  Sterimol/B3: 2.70225
  Sterimol/B4: 6.32143  Sterimol/L: 19.0769 
 
 Surface and Volume Properties
  Accessible surface: 564.711  Positive charged surface: 431.844  Negative charged surface: 132.867  Volume: 277.375
  Hydrophobic surface: 378.019  Hydrophilic surface: 186.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02856193
PUBCHEM-ZINC02020851