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


PUBCHEM-ZINC06592822

 MMsINC code: MMs03811483
Type: Neutral
Formula: C10H21NO3
SMILES:   OC(C(CCCC)C)C(NC)C(O)=O
InChI:   InChI=1/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9+/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)=45.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.282 g/mol  logS: -1.42719  SlogP: 0.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968581  Sterimol/B1: 3.36614  Sterimol/B2: 3.419  Sterimol/B3: 3.97498
  Sterimol/B4: 4.35118  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 440.019  Positive charged surface: 331.229  Negative charged surface: 108.79  Volume: 213.5
  Hydrophobic surface: 274.473  Hydrophilic surface: 165.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.