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


PUBCHEM-ZINC06046750

 MMsINC code: MMs03512996
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C(=O)CNC(=O)C1C2CC(C1)CC2)CC
InChI:   InChI=1/C12H19NO3/c1-2-16-11(14)7-13-12(15)10-6-8-3-4-9(10)5-8/h8-10H,2-7H2,1H3,(H,13,15)/t8-,9+,10-/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)=53.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -2.76619  SlogP: 1.1019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685165  Sterimol/B1: 3.13602  Sterimol/B2: 3.58713  Sterimol/B3: 3.62844
  Sterimol/B4: 3.91464  Sterimol/L: 15.5991 
 
 Surface and Volume Properties
  Accessible surface: 469.72  Positive charged surface: 352.8  Negative charged surface: 116.92  Volume: 227
  Hydrophobic surface: 365.5  Hydrophilic surface: 104.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.