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


CHEMBRIDGE-ZINC02825328

 MMsINC code: MMs00720907
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCOCC[NH2+]C(CC)C)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-4-13(2)16-8-9-18-10-11-19-15-7-5-6-14(12-15)17-3/h5-7,12-13,16H,4,8-11H2,1-3H3/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)=48.5183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.22702  SlogP: 1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085398  Sterimol/B1: 2.61676  Sterimol/B2: 2.97218  Sterimol/B3: 4.12679
  Sterimol/B4: 7.3107  Sterimol/L: 14.2773 
 
 Surface and Volume Properties
  Accessible surface: 547.302  Positive charged surface: 446.761  Negative charged surface: 100.541  Volume: 291.5
  Hydrophobic surface: 484.583  Hydrophilic surface: 62.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00720906
CHEMBRIDGE-ZINC02825328