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


NCID-ZINC05503581

 MMsINC code: MMs02469265
Type: Tautomer
Formula: C14H19NO4
SMILES:   O=C1/C(/CC(CC1C)C)=C(/O)\CC1CC(=O)NC1=O
InChI:   InChI=1/C14H19NO4/c1-7-3-8(2)13(18)10(4-7)11(16)5-9-6-12(17)15-14(9)19/h7-9,16H,3-6H2,1-2H3,(H,15,17,19)/b11-10-/t7-,8+,9+/m0/s1

Download   format file 
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)=38.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.68708  SlogP: 1.4864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677017  Sterimol/B1: 2.10189  Sterimol/B2: 2.91085  Sterimol/B3: 3.36473
  Sterimol/B4: 7.1959  Sterimol/L: 14.38 
 
 Surface and Volume Properties
  Accessible surface: 472.335  Positive charged surface: 312.072  Negative charged surface: 160.263  Volume: 249.125
  Hydrophobic surface: 261.514  Hydrophilic surface: 210.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02469263
NCID-ZINC05503581