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


PUBCHEM-ZINC05592087

 MMsINC code: MMs03316282
Type: Neutral
Formula: C10H17NO3
SMILES:   O(C(=O)C(=O)N1CCCCC1C)CC
InChI:   InChI=1/C10H17NO3/c1-3-14-10(13)9(12)11-7-5-4-6-8(11)2/h8H,3-7H2,1-2H3/t8-/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)=81.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.47386  SlogP: 0.9505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621099  Sterimol/B1: 2.65506  Sterimol/B2: 3.43087  Sterimol/B3: 4.19401
  Sterimol/B4: 4.68714  Sterimol/L: 13.1346 
 
 Surface and Volume Properties
  Accessible surface: 415.569  Positive charged surface: 317.607  Negative charged surface: 97.9622  Volume: 199.625
  Hydrophobic surface: 317.128  Hydrophilic surface: 98.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.