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


PUBCHEM-ZINC03789954

 MMsINC code: MMs03076238
Type: Ionized
Formula: C24H29FNO3+
SMILES:   Fc1ccc(cc1)C[NH+]1CCC(CC1)CC1Cc2c(cc(OC)c(OC)c2)C1=O
InChI:   InChI=1/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(25)6-4-17/h3-6,13-14,16,19H,7-12,15H2,1-2H3/p+1/t19-/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)=85.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.498 g/mol  logS: -4.49776  SlogP: 3.34947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638045  Sterimol/B1: 2.14744  Sterimol/B2: 3.87367  Sterimol/B3: 5.17715
  Sterimol/B4: 7.2494  Sterimol/L: 20.6465 
 
 Surface and Volume Properties
  Accessible surface: 700.669  Positive charged surface: 525.08  Negative charged surface: 175.588  Volume: 398
  Hydrophobic surface: 640.523  Hydrophilic surface: 60.146
 
 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:


MMs03076237
PUBCHEM-ZINC03789954