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


CHEMSTAR-ZINC04523734

 MMsINC code: MMs01114454
Type: Neutral
Formula: C24H27NO4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C1CC(C)=C(CC1C(O)=O)C)c1ccccc1
InChI:   InChI=1/C24H27NO4/c1-15-13-20(21(24(27)28)14-16(15)2)23(26)25-22(17-7-5-4-6-8-17)18-9-11-19(29-3)12-10-18/h4-12,20-22H,13-14H2,1-3H3,(H,25,26)(H,27,28)/t20-,21-,22+/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)=88.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -3.93739  SlogP: 4.4435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986012  Sterimol/B1: 2.71291  Sterimol/B2: 4.24699  Sterimol/B3: 4.52692
  Sterimol/B4: 9.95359  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 678.075  Positive charged surface: 451.752  Negative charged surface: 226.323  Volume: 388
  Hydrophobic surface: 574.37  Hydrophilic surface: 103.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01114455
CHEMSTAR-ZINC04523734