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


CHEMBRIDGE-ZINC04842842

 MMsINC code: MMs00800223
Type: Ionized
Formula: C19H30NO4+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1ccc(cc1OC)C(=O)C)C
InChI:   InChI=1/C19H29NO4/c1-14-12-20(13-15(2)24-14)9-5-6-10-23-18-8-7-17(16(3)21)11-19(18)22-4/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/p+1/t14-,15-/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)=95.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.452 g/mol  logS: -3.02085  SlogP: 1.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425403  Sterimol/B1: 2.26505  Sterimol/B2: 4.82826  Sterimol/B3: 5.81626
  Sterimol/B4: 6.18035  Sterimol/L: 19.1228 
 
 Surface and Volume Properties
  Accessible surface: 663.209  Positive charged surface: 513.361  Negative charged surface: 149.848  Volume: 354.125
  Hydrophobic surface: 546.91  Hydrophilic surface: 116.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00800222
CHEMBRIDGE-ZINC04842842