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


ENAMINE-ZINC05043083

 MMsINC code: MMs01578248
Type: Neutral
Formula: C25H27NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C25H27NO4/c1-18(24(28)26-17-16-19-10-4-2-5-11-19)30-25(29)22-15-9-8-14-21(22)23(27)20-12-6-3-7-13-20/h3,6-10,12-15,18H,2,4-5,11,16-17H2,1H3,(H,26,28)/t18-/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)=95.7654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.30655  SlogP: 4.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785755  Sterimol/B1: 2.08276  Sterimol/B2: 4.00085  Sterimol/B3: 6.38866
  Sterimol/B4: 8.06539  Sterimol/L: 19.1889 
 
 Surface and Volume Properties
  Accessible surface: 734.658  Positive charged surface: 464.155  Negative charged surface: 270.503  Volume: 404.125
  Hydrophobic surface: 619.973  Hydrophilic surface: 114.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.