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


PUBCHEM-ZINC02679921

 MMsINC code: MMs02909499
Type: Ionized
Formula: C17H29N2O4+
SMILES:   O(CC(O)C[NH2+]C(CC(C)(C)C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H28N2O4/c1-16(2,3)12-17(4,5)18-10-14(20)11-23-15-8-6-13(7-9-15)19(21)22/h6-9,14,18,20H,10-12H2,1-5H3/p+1/t14-/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)=88.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -4.49456  SlogP: 2.1127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467164  Sterimol/B1: 2.44533  Sterimol/B2: 3.28038  Sterimol/B3: 3.8839
  Sterimol/B4: 6.64772  Sterimol/L: 19.1976 
 
 Surface and Volume Properties
  Accessible surface: 607.906  Positive charged surface: 387.129  Negative charged surface: 220.777  Volume: 336.5
  Hydrophobic surface: 420.556  Hydrophilic surface: 187.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02909498
PUBCHEM-ZINC02679921