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


NCID-ZINC01729127

 MMsINC code: MMs02352282
Type: Neutral
Formula: C10H17NO3
SMILES:   O(C(=O)C1CCCCC1NC(=O)C)C
InChI:   InChI=1/C10H17NO3/c1-7(12)11-9-6-4-3-5-8(9)10(13)14-2/h8-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-/m1/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)=16.2996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.20449  SlogP: 0.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124182  Sterimol/B1: 2.81763  Sterimol/B2: 3.32749  Sterimol/B3: 4.88529
  Sterimol/B4: 6.10249  Sterimol/L: 10.5326 
 
 Surface and Volume Properties
  Accessible surface: 419.337  Positive charged surface: 320.647  Negative charged surface: 98.6894  Volume: 198.125
  Hydrophobic surface: 351.752  Hydrophilic surface: 67.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.