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


BACHEM-ZINC02569783

 MMsINC code: MMs00484396
Type: Neutral
Formula: C24H27NO6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)C(NC(OC(C)(C)C)=O)CCC(O)=O
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-23(29)25-20(12-13-21(26)27)22(28)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27)/t20-/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)=89.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -5.56197  SlogP: 4.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122229  Sterimol/B1: 4.6044  Sterimol/B2: 4.9348  Sterimol/B3: 5.25274
  Sterimol/B4: 5.604  Sterimol/L: 19.0721 
 
 Surface and Volume Properties
  Accessible surface: 721.614  Positive charged surface: 438.738  Negative charged surface: 273.892  Volume: 408.125
  Hydrophobic surface: 507.525  Hydrophilic surface: 214.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00484397
BACHEM-ZINC02569783