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


CHEMDIV-ZINC04687984

 MMsINC code: MMs00942512
Type: Tautomer
Formula: C18H26N2O4
SMILES:   O=C1C(NC2CCCCC2)\C(=N/CC2CCC(CC2)C(O)=O)\C1=O
InChI:   InChI=1/C18H26N2O4/c21-16-14(15(17(16)22)20-13-4-2-1-3-5-13)19-10-11-6-8-12(9-7-11)18(23)24/h11-13,15,20H,1-10H2,(H,23,24)/b19-14+/t11-,12-,15-/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)=78.2451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -2.85085  SlogP: 1.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175733  Sterimol/B1: 2.28037  Sterimol/B2: 3.23793  Sterimol/B3: 4.58288
  Sterimol/B4: 9.07318  Sterimol/L: 13.5865 
 
 Surface and Volume Properties
  Accessible surface: 572.153  Positive charged surface: 374.63  Negative charged surface: 188.93  Volume: 323.5
  Hydrophobic surface: 350.497  Hydrophilic surface: 221.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs00942511
CHEMDIV-ZINC04687984