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


NCID-ZINC05203006

 MMsINC code: MMs02448573
Type: Neutral
Formula: C9H17NO5
SMILES:   O1C(C(O)C(O)C1N)C1OC(OC1)(C)C
InChI:   InChI=1/C9H17NO5/c1-9(2)13-3-4(15-9)7-5(11)6(12)8(10)14-7/h4-8,11-12H,3,10H2,1-2H3/t4-,5+,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)=74.4076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.19353  SlogP: -1.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251413  Sterimol/B1: 2.18635  Sterimol/B2: 3.00442  Sterimol/B3: 4.83983
  Sterimol/B4: 5.63809  Sterimol/L: 11.1145 
 
 Surface and Volume Properties
  Accessible surface: 415.752  Positive charged surface: 332.859  Negative charged surface: 82.8924  Volume: 199.125
  Hydrophobic surface: 229.167  Hydrophilic surface: 186.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.