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


NCID-ZINC05373111

 MMsINC code: MMs02456638
Type: Neutral
Formula: C8H15NO4
SMILES:   O1C(C)C(O)C(NC(=O)C)CC1O
InChI:   InChI=1/C8H15NO4/c1-4-8(12)6(9-5(2)10)3-7(11)13-4/h4,6-8,11-12H,3H2,1-2H3,(H,9,10)/t4-,6+,7+,8+/m0/s1

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)=27.4518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.06658  SlogP: -1.0208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153973  Sterimol/B1: 2.2652  Sterimol/B2: 3.33958  Sterimol/B3: 4.36363
  Sterimol/B4: 5.62448  Sterimol/L: 10.8991 
 
 Surface and Volume Properties
  Accessible surface: 382.386  Positive charged surface: 260.502  Negative charged surface: 121.885  Volume: 175.75
  Hydrophobic surface: 207.242  Hydrophilic surface: 175.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.