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


APOLLO-ZINC04276645

 MMsINC code: MMs00057304
Type: Neutral
Formula: C14H27N3O4
SMILES:   O=C1N(CCC1)CC(O)CNCCNC(OC(C)(C)C)=O
InChI:   InChI=1/C14H27N3O4/c1-14(2,3)21-13(20)16-7-6-15-9-11(18)10-17-8-4-5-12(17)19/h11,15,18H,4-10H2,1-3H3,(H,16,20)/t11-/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)=36.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.387 g/mol  logS: -0.68507  SlogP: 0.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378564  Sterimol/B1: 2.13092  Sterimol/B2: 3.59182  Sterimol/B3: 3.73914
  Sterimol/B4: 4.86604  Sterimol/L: 20.0354 
 
 Surface and Volume Properties
  Accessible surface: 602.981  Positive charged surface: 462.742  Negative charged surface: 140.239  Volume: 302.75
  Hydrophobic surface: 416.628  Hydrophilic surface: 186.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00057305
APOLLO-ZINC04276645