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


FDA-ZINC03830345

 MMsINC code: MMs01726135
Type: Ionized
Formula: C29H42NO4+
SMILES:   O1C2C34C5(CC(C(O)(C(C)(C)C)C)C2(OC)CC5)C([NH+](CC3)CC2CC2)Cc
2c4c1c(O)cc2
InChI:   InChI=1/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24+,26+,27-,28+,29-/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)=218.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.658 g/mol  logS: -4.17303  SlogP: 2.99667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208262  Sterimol/B1: 4.13195  Sterimol/B2: 4.15596  Sterimol/B3: 4.53936
  Sterimol/B4: 9.77291  Sterimol/L: 13.6793 
 
 Surface and Volume Properties
  Accessible surface: 681.721  Positive charged surface: 498.803  Negative charged surface: 182.918  Volume: 473.5
  Hydrophobic surface: 518  Hydrophilic surface: 163.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01726134
FDA-ZINC03830345