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


ENAMINE-ZINC04588712

 MMsINC code: MMs01549850
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)NCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H27NO5/c1-27-20(25)17-2-4-18(5-3-17)21(26)28-12-19(24)23-13-22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16H,6-13H2,1H3,(H,23,24)/t14-,15+,16-,22-

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)=89.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -6.03863  SlogP: 2.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264677  Sterimol/B1: 2.5683  Sterimol/B2: 3.6232  Sterimol/B3: 3.62665
  Sterimol/B4: 6.30496  Sterimol/L: 21.3539 
 
 Surface and Volume Properties
  Accessible surface: 664.276  Positive charged surface: 479.67  Negative charged surface: 184.606  Volume: 367.625
  Hydrophobic surface: 549.367  Hydrophilic surface: 114.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.