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


ENAMINE-ZINC03471607

 MMsINC code: MMs01461529
Type: Neutral
Formula: C24H25NO5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OC(C(=O)c1ccc(cc1)C)C)=O
InChI:   InChI=1/C24H25NO5/c1-14(2)11-12-25-22(27)19-10-9-18(13-20(19)23(25)28)24(29)30-16(4)21(26)17-7-5-15(3)6-8-17/h5-10,13-14,16H,11-12H2,1-4H3/t16-/m0/s1

Download   format file 
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)=80.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.77626  SlogP: 4.06532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391976  Sterimol/B1: 2.34445  Sterimol/B2: 3.36625  Sterimol/B3: 5.08217
  Sterimol/B4: 6.34351  Sterimol/L: 23.2493 
 
 Surface and Volume Properties
  Accessible surface: 726.047  Positive charged surface: 422.298  Negative charged surface: 303.748  Volume: 396.625
  Hydrophobic surface: 525.712  Hydrophilic surface: 200.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.