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


CHEMBLOCK-ZINC04653330

 MMsINC code: MMs00567662
Type: Neutral
Formula: C24H33NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(OCC)=O
InChI:   InChI=1/C24H33NO4/c1-3-28-20-7-5-19(6-8-20)21(12-22(26)29-4-2)25-23(27)24-13-16-9-17(14-24)11-18(10-16)15-24/h5-8,16-18,21H,3-4,9-15H2,1-2H3,(H,25,27)/t16-,17+,18-,21-,24-/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)=69.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -5.92377  SlogP: 4.5077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864176  Sterimol/B1: 2.20006  Sterimol/B2: 3.7742  Sterimol/B3: 4.35701
  Sterimol/B4: 12.5096  Sterimol/L: 16.4315 
 
 Surface and Volume Properties
  Accessible surface: 713.24  Positive charged surface: 526.957  Negative charged surface: 186.283  Volume: 402.75
  Hydrophobic surface: 610.126  Hydrophilic surface: 103.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.