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


ENAMINE-ZINC05862879

 MMsINC code: MMs01643303
Type: Neutral
Formula: C21H29NO5
SMILES:   O(C(=O)COC(=O)CNC(=O)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C21H29NO5/c1-14(2)17-10-9-15(3)11-18(17)27-20(24)13-26-19(23)12-22-21(25)16-7-5-4-6-8-16/h4-8,14-15,17-18H,9-13H2,1-3H3,(H,22,25)/t15-,17-,18+/m0/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)=89.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -5.56592  SlogP: 2.9636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0376458  Sterimol/B1: 2.25966  Sterimol/B2: 3.32332  Sterimol/B3: 4.43402
  Sterimol/B4: 7.98939  Sterimol/L: 21.0112 
 
 Surface and Volume Properties
  Accessible surface: 685.775  Positive charged surface: 447.091  Negative charged surface: 238.685  Volume: 373.375
  Hydrophobic surface: 513.978  Hydrophilic surface: 171.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.