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


SIAL-ZINC04521841

 MMsINC code: MMs03916703
Type: Neutral
Formula: C14H24N2O7
SMILES:   O1C2C(OC3OC(CC(=O)C13O)C)C(O)C(NC)C(O)C2NC
InChI:   InChI=1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11+,12-,13-,14+/m1/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)=143.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.353 g/mol  logS: 0.13159  SlogP: -2.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185245  Sterimol/B1: 2.43384  Sterimol/B2: 4.09049  Sterimol/B3: 4.4022
  Sterimol/B4: 7.03926  Sterimol/L: 13.0138 
 
 Surface and Volume Properties
  Accessible surface: 511.012  Positive charged surface: 399.208  Negative charged surface: 111.804  Volume: 289.625
  Hydrophobic surface: 315.733  Hydrophilic surface: 195.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03916704
SIAL-ZINC04521841