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


ENAMINE-ZINC07007484

 MMsINC code: MMs01720036
Type: Ionized
Formula: C19H30NO4+
SMILES:   O(CC(O)C[NH2+]C1CCC(CC1)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C19H29NO4/c1-13-4-7-16(8-5-13)20-11-17(22)12-24-18-9-6-15(14(2)21)10-19(18)23-3/h6,9-10,13,16-17,20,22H,4-5,7-8,11-12H2,1-3H3/p+1/t13-,16-,17-/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)=71.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.452 g/mol  logS: -3.32428  SlogP: 1.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298813  Sterimol/B1: 2.42296  Sterimol/B2: 3.68031  Sterimol/B3: 4.45811
  Sterimol/B4: 6.78583  Sterimol/L: 20.6025 
 
 Surface and Volume Properties
  Accessible surface: 654.988  Positive charged surface: 511.412  Negative charged surface: 143.576  Volume: 348.125
  Hydrophobic surface: 537.57  Hydrophilic surface: 117.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01720035
ENAMINE-ZINC07007484