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


PUBCHEM-ZINC02004665

 MMsINC code: MMs02845331
Type: Neutral
Formula: C19H31NO4
SMILES:   O(CC(O)CNC(C)C)c1c(C(OCC)=O)c(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO4/c1-7-23-19(22)17-14(6)8-9-16(12(2)3)18(17)24-11-15(21)10-20-13(4)5/h8-9,12-13,15,20-21H,7,10-11H2,1-6H3/t15-/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)=83.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -4.02785  SlogP: 3.03282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110095  Sterimol/B1: 2.3692  Sterimol/B2: 2.49351  Sterimol/B3: 5.63115
  Sterimol/B4: 11.1329  Sterimol/L: 15.794 
 
 Surface and Volume Properties
  Accessible surface: 651.351  Positive charged surface: 453.545  Negative charged surface: 197.807  Volume: 357.25
  Hydrophobic surface: 478.471  Hydrophilic surface: 172.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02845332
PUBCHEM-ZINC02004665