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


CHEMDIV-ZINC06211658

 MMsINC code: MMs00998173
Type: Neutral
Formula: C25H25NO5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OC(C(=O)c1ccc(cc1)C)C)=O
InChI:   InChI=1/C25H25NO5/c1-15-8-10-17(11-9-15)22(27)16(2)31-25(30)18-12-13-20-21(14-18)24(29)26(23(20)28)19-6-4-3-5-7-19/h8-14,16,19H,3-7H2,1-2H3/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)=82.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.68798  SlogP: 4.35192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309111  Sterimol/B1: 2.57318  Sterimol/B2: 3.79178  Sterimol/B3: 4.32212
  Sterimol/B4: 5.5312  Sterimol/L: 23.6139 
 
 Surface and Volume Properties
  Accessible surface: 718.942  Positive charged surface: 429.869  Negative charged surface: 289.073  Volume: 400.875
  Hydrophobic surface: 568.391  Hydrophilic surface: 150.551
 
 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.