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


PUBCHEM-ZINC06437967

 MMsINC code: MMs03728465
Type: Ionized
Formula: C15H22NO3+
SMILES:   OC1(CC[NH+](CC1)C)C(C(OC)=O)c1ccccc1
InChI:   InChI=1/C15H21NO3/c1-16-10-8-15(18,9-11-16)13(14(17)19-2)12-6-4-3-5-7-12/h3-7,13,18H,8-11H2,1-2H3/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)=41.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.345 g/mol  logS: -1.92598  SlogP: -0.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137842  Sterimol/B1: 3.77821  Sterimol/B2: 3.78014  Sterimol/B3: 4.46413
  Sterimol/B4: 6.37954  Sterimol/L: 12.8542 
 
 Surface and Volume Properties
  Accessible surface: 500.758  Positive charged surface: 396.192  Negative charged surface: 104.566  Volume: 270.625
  Hydrophobic surface: 419.574  Hydrophilic surface: 81.184
 
 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:


MMs03728464
PUBCHEM-ZINC06437967