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


CHEMBLOCK-ZINC04550502

 MMsINC code: MMs00556378
Type: Neutral
Formula: C11H19NO3
SMILES:   OC(=O)CNC(=O)C1CCC(CC1)CC
InChI:   InChI=1/C11H19NO3/c1-2-8-3-5-9(6-4-8)11(15)12-7-10(13)14/h8-9H,2-7H2,1H3,(H,12,15)(H,13,14)/t8-,9-

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)=21.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -2.64391  SlogP: 1.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051553  Sterimol/B1: 2.33728  Sterimol/B2: 2.56452  Sterimol/B3: 3.363
  Sterimol/B4: 5.53756  Sterimol/L: 15.1191 
 
 Surface and Volume Properties
  Accessible surface: 445.302  Positive charged surface: 321.629  Negative charged surface: 123.673  Volume: 212.75
  Hydrophobic surface: 274.547  Hydrophilic surface: 170.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00556379
CHEMBLOCK-ZINC04550502