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


FDA-ZINC02015652

 MMsINC code: MMs01725754
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C)c1cc(ccc1)C1(O)CCCCC1C[NH+](C)C
InChI:   InChI=1/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16-/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)=54.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.42548  SlogP: 1.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25142  Sterimol/B1: 2.18097  Sterimol/B2: 3.90534  Sterimol/B3: 4.29258
  Sterimol/B4: 7.64895  Sterimol/L: 13.1572 
 
 Surface and Volume Properties
  Accessible surface: 498.144  Positive charged surface: 421.556  Negative charged surface: 76.5881  Volume: 287.375
  Hydrophobic surface: 424.669  Hydrophilic surface: 73.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01725753
FDA-ZINC02015652