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


BACHEM-ZINC04899628

 MMsINC code: MMs00485121
Type: Neutral
Formula: C24H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1C2C(CC1C(O)=O)CCCC2
InChI:   InChI=1/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)/t15-,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)=94.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.6788  SlogP: 4.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580715  Sterimol/B1: 3.22368  Sterimol/B2: 3.33111  Sterimol/B3: 3.65009
  Sterimol/B4: 8.16123  Sterimol/L: 15.9337 
 
 Surface and Volume Properties
  Accessible surface: 616.036  Positive charged surface: 384.521  Negative charged surface: 221.501  Volume: 377.75
  Hydrophobic surface: 539.928  Hydrophilic surface: 76.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00485122
BACHEM-ZINC04899628