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


MICROSOURCE-ZINC03979019

 MMsINC code: MMs02189525
Type: Neutral
Formula: C10H17NO5
SMILES:   O1C2C(OC1(C)C)CC(O)(CC2O)C(=O)N
InChI:   InChI=1/C10H17NO5/c1-9(2)15-6-4-10(14,8(11)13)3-5(12)7(6)16-9/h5-7,12,14H,3-4H2,1-2H3,(H2,11,13)/t5-,6-,7+,10-/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)=91.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -1.1609  SlogP: -1.1224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255814  Sterimol/B1: 2.86113  Sterimol/B2: 3.13922  Sterimol/B3: 4.59186
  Sterimol/B4: 5.02664  Sterimol/L: 11.9966 
 
 Surface and Volume Properties
  Accessible surface: 400.829  Positive charged surface: 274.717  Negative charged surface: 126.112  Volume: 204.875
  Hydrophobic surface: 181.434  Hydrophilic surface: 219.395
 
 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.