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


NCID-ZINC05080778

 MMsINC code: MMs02437320
Type: Neutral
Formula: C7H15NO4
SMILES:   O1C(CO)C(NC)C(O)C1OC
InChI:   InChI=1/C7H15NO4/c1-8-5-4(3-9)12-7(11-2)6(5)10/h4-10H,3H2,1-2H3/t4-,5-,6+,7-/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)=60.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.73275  SlogP: -1.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128228  Sterimol/B1: 2.37542  Sterimol/B2: 2.75107  Sterimol/B3: 3.38152
  Sterimol/B4: 7.12449  Sterimol/L: 11.3718 
 
 Surface and Volume Properties
  Accessible surface: 384.034  Positive charged surface: 331.312  Negative charged surface: 52.7222  Volume: 169.5
  Hydrophobic surface: 255.084  Hydrophilic surface: 128.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.